2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile

C21H22N2O2S — CID 135034849

IUPAC2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3[C@]3(CC#N)CCCC[C@H]23)cc1
InChIInChI=1S/C21H22N2O2S/c1-16-9-11-17(12-10-16)26(24,25)23-19-7-3-2-6-18(19)21(14-15-22)13-5-4-8-20(21)23/h2-3,6-7,9-12,20H,4-5,8,13-14H2,1H3/t20-,21+/m0/s1
InChIKeyYMZJJKFLXJWUQE-LEWJYISDSA-N
MW366.49 g/mol
LogP4.30
Rot. Bonds3

About 2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile

2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile (PubChem CID 135034849) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile.

Molecular Properties

Compound Name2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile
PubChem CID135034849
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3[C@]3(CC#N)CCCC[C@H]23)cc1
InChIInChI=1S/C21H22N2O2S/c1-16-9-11-17(12-10-16)26(24,25)23-19-7-3-2-6-18(19)21(14-15-22)13-5-4-8-20(21)23/h2-3,6-7,9-12,20H,4-5,8,13-14H2,1H3/t20-,21+/m0/s1
InChIKeyYMZJJKFLXJWUQE-LEWJYISDSA-N
XLogP4.30
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile with MolForge

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Related Compounds

3-[(1S,4aR,9aS)-1-(aminomethyl)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]propan-1-amine
CID 177465298
(1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene
CID 177392311
(1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
CID 125495258
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinoline
CID 91938897
methyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate
CID 10950243
(5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine
CID 44597020
2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile
CID 135032617
(3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10063837
3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 74078359
(1R,3aS,8bR)-1-ethenyl-4-(4-methylphenyl)sulfonyl-8b-nitro-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarbonitrile
CID 172908256
2-benzyl-1-(4-bromophenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]
CID 162726922
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile?
The IUPAC name of 2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile (CID 135034849) is 2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile.
What is the SMILES notation for 2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile?
The canonical SMILES for 2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile is Cc1ccc(S(=O)(=O)N2c3ccccc3[C@]3(CC#N)CCCC[C@H]23)cc1.
What is the InChIKey of 2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile?
The InChIKey is YMZJJKFLXJWUQE-LEWJYISDSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-16-9-11-17(12-10-16)26(24,25)23-19-7-3-2-6-18(19)21(14-15-22)13-5-4-8-20(21)23/h2-3,6-7,9-12,20H,4-5,8,13-14H2,1H3/t20-,21+/m0/s1.
What are the key properties of 2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile?
2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile has a molecular weight of 366.49 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile is sourced from PubChem (CID 135034849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).