CAS 84449-85-4

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Also known as: 84449-85-4, [4-[6-methylsulfonyloxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] methanesulfonate;hydrochloride, Schembl1438899, Fawleufzzqaeda-uhfffaoysa-n, Ns00078464, 6-methanesulfonyloxy- 2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene, hydrochloride

Molecular Formula

C₃₀H₃₂ClNO₈S₃

Molecular Weight

666.2 g/mol

InChI Key

FAWLEUFZZQAEDA-UHFFFAOYSA-N

1 2D Structure

CAS 84449-85-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[6-methylsulfonyloxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] methanesulfonate;hydrochloride

2.1.2 InChI

InChI=1S/C30H31NO8S3.ClH/c1-41(33,34)38-24-12-8-22(9-13-24)30-28(26-15-14-25(20-27(26)40-30)39-42(2,35)36)29(32)21-6-10-23(11-7-21)37-19-18-31-16-4-3-5-17-31;/h6-15,20H,3-5,16-19H2,1-2H3;1H

2.1.3 InChI Key

FAWLEUFZZQAEDA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CS(=O)(=O)OC1=CC=C(C=C1)C2=C(C3=C(S2)C=C(C=C3)OS(=O)(=O)C)C(=O)C4=CC=C(C=C4)OCCN5CCCCC5.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 84449-85-4

2. [4-[6-methylsulfonyloxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] Methanesulfonate;hydrochloride

3. Schembl1438899

4. Fawleufzzqaeda-uhfffaoysa-n

5. Ns00078464

6. 6-methanesulfonyloxy- 2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene, Hydrochloride

7. 6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl) -3-[4-(2-piperidinoethoxy)-benzoyl]benzo[b]thiophene, Hydrochloride

8. 6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy) -benzoyl]benzo[b]thiophene, Hydrochloride

9. 6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy)-benzoyl]benzo [b]thiophene, Hydrochloride

10. 6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy)-benzoyl]benzo[b]thiophene, Hydrochloride

11. 6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]-thiophene, Hydrochloride

12. 6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene, Hydrochloride

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₃₂ClNO₈S₃
Molecular Weight	666.2 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	11
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	161
Heavy Atom Count	43
Formal Charge	0
Complexity	1100
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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