CAS 1428243-28-0

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

2.1.2 InChI

InChI=1S/C21H23N5O2S/c1-3-15-10-22-11-17(15)19-12-23-20-13-24-21-18(26(19)20)8-9-25(21)29(27,28)16-6-4-14(2)5-7-16/h4-9,12-13,15,17,22H,3,10-11H2,1-2H3/t15-,17+/m1/s1

2.1.3 InChI Key

VJDVHRAORKIHCS-WBVHZDCISA-N

2.1.4 Canonical SMILES

CCC1CNCC1C2=CN=C3N2C4=C(N=C3)N(C=C4)S(=O)(=O)C5=CC=C(C=C5)C

2.1.5 Isomeric SMILES

CC[C@@H]1CNC[C@@H]1C2=CN=C3N2C4=C(N=C3)N(C=C4)S(=O)(=O)C5=CC=C(C=C5)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1428243-28-0

2. Starbld0005059

3. Schembl1934245

4. Vjdvhraorkihcs-wbvhzdcisa-n

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₃N₅O₂S
Molecular Weight	409.5 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	89.7
Heavy Atom Count	29
Formal Charge	0
Complexity	690
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

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CAS 1428243-28-0