1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C23H28N2O3S — CID 86776075

IUPAC1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESO=C(NCCc1ccccc1)C1CC2CCCCC2N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H28N2O3S/c26-23(24-16-15-18-9-3-1-4-10-18)22-17-19-11-7-8-14-21(19)25(22)29(27,28)20-12-5-2-6-13-20/h1-6,9-10,12-13,19,21-22H,7-8,11,14-17H2,(H,24,26)
InChIKeyDYWPTSLQAUZJER-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.37
Rot. Bonds6

About 1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 86776075) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID86776075
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESO=C(NCCc1ccccc1)C1CC2CCCCC2N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H28N2O3S/c26-23(24-16-15-18-9-3-1-4-10-18)22-17-19-11-7-8-14-21(19)25(22)29(27,28)20-12-5-2-6-13-20/h1-6,9-10,12-13,19,21-22H,7-8,11,14-17H2,(H,24,26)
InChIKeyDYWPTSLQAUZJER-UHFFFAOYSA-N
XLogP3.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide 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

methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124794051
(2S,3aS,7aR)-1-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124734521
(2S,3aR,7aS)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-sulfamoylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98337439
1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide
CID 3105136
(2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide
CID 6548678
tert-butyl (2S,3aS,7aS)-2-(2-phenylethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 175247573
1-(4-bromophenyl)sulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 24654361
(2R)-1-naphthalen-2-ylsulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 8779427
1-(benzenesulfonyl)-N-benzylpiperidine-2-carboxamide
CID 4320284
(2R)-1-methylsulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 39855260
methyl 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51335874
(2S,3aR,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124743603

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 86776075) is 1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is O=C(NCCc1ccccc1)C1CC2CCCCC2N1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is DYWPTSLQAUZJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c26-23(24-16-15-18-9-3-1-4-10-18)22-17-19-11-7-8-14-21(19)25(22)29(27,28)20-12-5-2-6-13-20/h1-6,9-10,12-13,19,21-22H,7-8,11,14-17H2,(H,24,26).
What are the key properties of 1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 86776075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).