1-(2-bromo-4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole

C15H20BrNO2S — CID 78989321

IUPAC1-(2-bromo-4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCc1ccc(S(=O)(=O)N2CCC3CCCCC32)c(Br)c1
InChIInChI=1S/C15H20BrNO2S/c1-11-6-7-15(13(16)10-11)20(18,19)17-9-8-12-4-2-3-5-14(12)17/h6-7,10,12,14H,2-5,8-9H2,1H3
InChIKeyAGBFSJBVADWQIW-UHFFFAOYSA-N
MW358.30 g/mol
LogP3.71
Rot. Bonds2

About 1-(2-bromo-4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole

1-(2-bromo-4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 78989321) has the molecular formula C15H20BrNO2S and a molecular weight of 358.30 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID78989321
Molecular FormulaC15H20BrNO2S
Molecular Weight358.30 g/mol
Exact Mass357.04
IUPAC Name1-(2-bromo-4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCc1ccc(S(=O)(=O)N2CCC3CCCCC32)c(Br)c1
InChIInChI=1S/C15H20BrNO2S/c1-11-6-7-15(13(16)10-11)20(18,19)17-9-8-12-4-2-3-5-14(12)17/h6-7,10,12,14H,2-5,8-9H2,1H3
InChIKeyAGBFSJBVADWQIW-UHFFFAOYSA-N
XLogP3.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(2-bromo-4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole 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-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline
CID 82747391
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-3-bromoaniline
CID 65319536
1-(2-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 47104020
methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836482
1-(5-bromo-2-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 60660873
1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 62924342
2-(2-bromo-4-methylphenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78959685
1-(2-bromo-4-methylphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride
CID 120714383
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-2,6-difluoroaniline
CID 107343760
1-(4-bromo-2-fluorophenyl)sulfonyl-2-cyclopentylpyrrolidine
CID 116528534
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-bromoaniline
CID 65207194
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 1-(2-bromo-4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 78989321) is 1-(2-bromo-4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is Cc1ccc(S(=O)(=O)N2CCC3CCCCC32)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is AGBFSJBVADWQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2S/c1-11-6-7-15(13(16)10-11)20(18,19)17-9-8-12-4-2-3-5-14(12)17/h6-7,10,12,14H,2-5,8-9H2,1H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
1-(2-bromo-4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 358.30 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 78989321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).