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

C23H31N3O2S — CID 177465298

IUPAC3-[(1S,4aR,9aS)-1-(aminomethyl)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]propan-1-amine
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3[C@]3(CCCN)CCC[C@@H](CN)[C@H]23)cc1
InChIInChI=1S/C23H31N3O2S/c1-17-9-11-19(12-10-17)29(27,28)26-21-8-3-2-7-20(21)23(14-5-15-24)13-4-6-18(16-25)22(23)26/h2-3,7-12,18,22H,4-6,13-16,24-25H2,1H3/t18-,22-,23+/m0/s1
InChIKeyJSLKDOWJECFAFR-OFAXGOBFSA-N
MW413.59 g/mol
LogP3.31
Rot. Bonds6

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

3-[(1S,4aR,9aS)-1-(aminomethyl)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]propan-1-amine (PubChem CID 177465298) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 3-[(1S,4aR,9aS)-1-(aminomethyl)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]propan-1-amine.

Molecular Properties

Compound Name3-[(1S,4aR,9aS)-1-(aminomethyl)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]propan-1-amine
PubChem CID177465298
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name3-[(1S,4aR,9aS)-1-(aminomethyl)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]propan-1-amine
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3[C@]3(CCCN)CCC[C@@H](CN)[C@H]23)cc1
InChIInChI=1S/C23H31N3O2S/c1-17-9-11-19(12-10-17)29(27,28)26-21-8-3-2-7-20(21)23(14-5-15-24)13-4-6-18(16-25)22(23)26/h2-3,7-12,18,22H,4-6,13-16,24-25H2,1H3/t18-,22-,23+/m0/s1
InChIKeyJSLKDOWJECFAFR-OFAXGOBFSA-N
XLogP3.31
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(1S,4aR,9aS)-1-(aminomethyl)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]propan-1-amine 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

2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile
CID 135034849
(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
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinoline
CID 91938897
(1S)-2-(4-methylphenyl)sulfonyl-1-phenyl-2-azaspiro[3.6]decan-3-one
CID 101161455
(5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine
CID 44597020
(1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
CID 125495258
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
(4aR,10aR)-8-tert-butyl-10-(4-methylphenyl)sulfonyl-1,2,3,4,4a,10a-hexahydrophenoxazine
CID 101470145
(3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine
CID 44598734
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline
CID 10685557
N-(2-aminoethyl)-N-cyclopentyl-4-methylbenzenesulfonamide
CID 63765049

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4aR,9aS)-1-(aminomethyl)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]propan-1-amine?
The IUPAC name of 3-[(1S,4aR,9aS)-1-(aminomethyl)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]propan-1-amine (CID 177465298) is 3-[(1S,4aR,9aS)-1-(aminomethyl)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]propan-1-amine.
What is the SMILES notation for 3-[(1S,4aR,9aS)-1-(aminomethyl)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]propan-1-amine?
The canonical SMILES for 3-[(1S,4aR,9aS)-1-(aminomethyl)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]propan-1-amine is Cc1ccc(S(=O)(=O)N2c3ccccc3[C@]3(CCCN)CCC[C@@H](CN)[C@H]23)cc1.
What is the InChIKey of 3-[(1S,4aR,9aS)-1-(aminomethyl)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]propan-1-amine?
The InChIKey is JSLKDOWJECFAFR-OFAXGOBFSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-17-9-11-19(12-10-17)29(27,28)26-21-8-3-2-7-20(21)23(14-5-15-24)13-4-6-18(16-25)22(23)26/h2-3,7-12,18,22H,4-6,13-16,24-25H2,1H3/t18-,22-,23+/m0/s1.
What are the key properties of 3-[(1S,4aR,9aS)-1-(aminomethyl)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]propan-1-amine?
3-[(1S,4aR,9aS)-1-(aminomethyl)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]propan-1-amine has a molecular weight of 413.59 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4aR,9aS)-1-(aminomethyl)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]propan-1-amine is sourced from PubChem (CID 177465298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).