(4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one

C19H19NO3S — CID 15261495

IUPAC(4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3[C@@H]3CCC(=O)C[C@@H]32)cc1
InChIInChI=1S/C19H19NO3S/c1-13-6-9-15(10-7-13)24(22,23)20-18-5-3-2-4-16(18)17-11-8-14(21)12-19(17)20/h2-7,9-10,17,19H,8,11-12H2,1H3/t17-,19-/m0/s1
InChIKeyJAICTLDHBFXMRC-HKUYNNGSSA-N
MW341.43 g/mol
LogP3.41
Rot. Bonds2

About (4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one

(4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one (PubChem CID 15261495) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is (4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one.

Molecular Properties

Compound Name(4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one
PubChem CID15261495
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name(4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3[C@@H]3CCC(=O)C[C@@H]32)cc1
InChIInChI=1S/C19H19NO3S/c1-13-6-9-15(10-7-13)24(22,23)20-18-5-3-2-4-16(18)17-11-8-14(21)12-19(17)20/h2-7,9-10,17,19H,8,11-12H2,1H3/t17-,19-/m0/s1
InChIKeyJAICTLDHBFXMRC-HKUYNNGSSA-N
XLogP3.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

12-(2-methylanilino)-8-(4-methylphenyl)sulfonyl-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one
CID 162403630
(4aS,9aS)-9a-methyl-9-(4-methylphenyl)sulfonyl-1,2,4,4a-tetrahydrocarbazol-3-one
CID 177411910
(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 6602036
(3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine
CID 44598734
(5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine
CID 44597020
4-(4-methylphenyl)sulfonyl-1-phenyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinoxalin-2-one
CID 71505777
1-(4-methylphenyl)sulfonyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 132595782
triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide
CID 177360711
8-(4-methylphenyl)sulfonyl-12-(N-prop-2-ynylanilino)-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one
CID 162403629
(2S,3S,4S)-3,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-dihydro-2H-quinoline
CID 132969567
2-methyl-1-(4-methylphenyl)sulfonyl-N-phenyl-3,4-dihydro-2H-quinolin-4-amine
CID 588949
(10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole
CID 71694756

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one?
The IUPAC name of (4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one (CID 15261495) is (4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one.
What is the SMILES notation for (4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one?
The canonical SMILES for (4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one is Cc1ccc(S(=O)(=O)N2c3ccccc3[C@@H]3CCC(=O)C[C@@H]32)cc1.
What is the InChIKey of (4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one?
The InChIKey is JAICTLDHBFXMRC-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-13-6-9-15(10-7-13)24(22,23)20-18-5-3-2-4-16(18)17-11-8-14(21)12-19(17)20/h2-7,9-10,17,19H,8,11-12H2,1H3/t17-,19-/m0/s1.
What are the key properties of (4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one?
(4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one has a molecular weight of 341.43 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one is sourced from PubChem (CID 15261495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).