2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline

C15H22N2O2S — CID 82747391

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline
SMILESCc1ccc(S(=O)(=O)N2CCC3CCCCC32)c(N)c1
InChIInChI=1S/C15H22N2O2S/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,2-5,8-9,16H2,1H3
InChIKeyOOQLITQOTVMTBX-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.53
Rot. Bonds2

About 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline (PubChem CID 82747391) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline
PubChem CID82747391
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline
SMILESCc1ccc(S(=O)(=O)N2CCC3CCCCC32)c(N)c1
InChIInChI=1S/C15H22N2O2S/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,2-5,8-9,16H2,1H3
InChIKeyOOQLITQOTVMTBX-UHFFFAOYSA-N
XLogP2.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 78989321
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-5-chloroaniline
CID 43627944
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-chloroaniline
CID 102725258
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-2,6-difluoroaniline
CID 107343760
1-(2-amino-4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 43258628
1-(2-amino-4-methylphenyl)sulfonyl-N-methylpiperidine-2-carboxamide
CID 61112037
methyl 1-(2-amino-4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 61114448
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-dimethylaniline
CID 82751740
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-methylaniline
CID 82746459
5-methyl-2-(4-methylazepan-1-yl)sulfonylaniline
CID 55248434
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-chloro-2-fluoroaniline
CID 103051918
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-methylaniline
CID 62885554

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline (CID 82747391) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline is Cc1ccc(S(=O)(=O)N2CCC3CCCCC32)c(N)c1.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline?
The InChIKey is OOQLITQOTVMTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/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,2-5,8-9,16H2,1H3.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline has a molecular weight of 294.42 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline is sourced from PubChem (CID 82747391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).