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CAS 83863-68-7

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Also known as: 83863-68-7, Einecs 281-133-3, Einecs 281-243-1, Trans-(1)-3-methyl-4-phenyl-1-(p-tolylsulphonyl)piperidine-4-carboxylic acid, 83898-34-4, Dtxsid401003984

Molecular Formula

C₂₀H₂₃NO₄S

Molecular Weight

373.5 g/mol

InChI Key

VKTWPLWQOOMXID-JXFKEZNVSA-N

1 2D Structure

CAS 83863-68-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid

2.1.2 InChI

InChI=1S/C20H23NO4S/c1-15-8-10-18(11-9-15)26(24,25)21-13-12-20(19(22)23,16(2)14-21)17-6-4-3-5-7-17/h3-11,16H,12-14H2,1-2H3,(H,22,23)/t16-,20-/m0/s1

2.1.3 InChI Key

VKTWPLWQOOMXID-JXFKEZNVSA-N

2.1.4 Canonical SMILES

CC1CN(CCC1(C2=CC=CC=C2)C(=O)O)S(=O)(=O)C3=CC=C(C=C3)C

2.1.5 Isomeric SMILES

C[C@H]1CN(CC[C@]1(C2=CC=CC=C2)C(=O)O)S(=O)(=O)C3=CC=C(C=C3)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 83863-68-7

2. Einecs 281-133-3

3. Einecs 281-243-1

4. Trans-(1)-3-methyl-4-phenyl-1-(p-tolylsulphonyl)piperidine-4-carboxylic Acid

5. 83898-34-4

6. Dtxsid401003984

7. 3-methyl-1-(4-methylbenzene-1-sulfonyl)-4-phenylpiperidine-4-carboxylic Acid

8. 3alpha-methyl-1-[(4-methylphenyl)sulfonyl]-4alpha-phenyl-4beta-piperidinecarboxylic Acid

9. Trans-(+-)-3-methyl-4-phenyl-1-(p-tolylsulphonyl)piperidine-4-carboxylic Acid

2.3 Create Date

2009-08-20

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₃NO₄S
Molecular Weight	373.5 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	83.1
Heavy Atom Count	26
Formal Charge	0
Complexity	600
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1