(3S,3aR,7aS)-3-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one

C16H21NO3S — CID 102229455

IUPAC(3S,3aR,7aS)-3-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C)[C@H]3CCCC(=O)[C@H]32)cc1
InChIInChI=1S/C16H21NO3S/c1-11-6-8-13(9-7-11)21(19,20)17-10-12(2)14-4-3-5-15(18)16(14)17/h6-9,12,14,16H,3-5,10H2,1-2H3/t12-,14-,16+/m1/s1
InChIKeyWABUCPAYUGKKOD-XPKDYRNWSA-N
MW307.41 g/mol
LogP2.37
Rot. Bonds2

About (3S,3aR,7aS)-3-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one

(3S,3aR,7aS)-3-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one (PubChem CID 102229455) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is (3S,3aR,7aS)-3-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one.

Molecular Properties

Compound Name(3S,3aR,7aS)-3-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one
PubChem CID102229455
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name(3S,3aR,7aS)-3-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C)[C@H]3CCCC(=O)[C@H]32)cc1
InChIInChI=1S/C16H21NO3S/c1-11-6-8-13(9-7-11)21(19,20)17-10-12(2)14-4-3-5-15(18)16(14)17/h6-9,12,14,16H,3-5,10H2,1-2H3/t12-,14-,16+/m1/s1
InChIKeyWABUCPAYUGKKOD-XPKDYRNWSA-N
XLogP2.37
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,3aR,7aS)-3-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S)-2-cyclohexyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 24747367
2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone
CID 10686030
N,4-dimethyl-N-[(1S,7R,8S)-9-oxo-8-bicyclo[5.2.0]nonanyl]benzenesulfonamide
CID 12995811
N-[(1S,2R)-2-butyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide
CID 12997090
(3aR,7aR)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 15474987
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930113
(3aR,7aS)-6,7-dibutyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518537
(3aR,7aS)-7-butyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518538
(3aR,7aS)-2-(4-methylphenyl)sulfonyl-6,7-diphenyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518539
(5S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 101583393
N,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]oct-4-enyl]benzenesulfonamide
CID 101765038

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-3-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one?
The IUPAC name of (3S,3aR,7aS)-3-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one (CID 102229455) is (3S,3aR,7aS)-3-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one.
What is the SMILES notation for (3S,3aR,7aS)-3-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one?
The canonical SMILES for (3S,3aR,7aS)-3-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one is Cc1ccc(S(=O)(=O)N2C[C@@H](C)[C@H]3CCCC(=O)[C@H]32)cc1.
What is the InChIKey of (3S,3aR,7aS)-3-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one?
The InChIKey is WABUCPAYUGKKOD-XPKDYRNWSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-11-6-8-13(9-7-11)21(19,20)17-10-12(2)14-4-3-5-15(18)16(14)17/h6-9,12,14,16H,3-5,10H2,1-2H3/t12-,14-,16+/m1/s1.
What are the key properties of (3S,3aR,7aS)-3-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one?
(3S,3aR,7aS)-3-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one has a molecular weight of 307.41 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-3-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one is sourced from PubChem (CID 102229455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).