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

C15H22N2O2S — CID 82746459

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-methylaniline
SMILESCc1cccc(N)c1S(=O)(=O)N1CCC2CCCCC21
InChIInChI=1S/C15H22N2O2S/c1-11-5-4-7-13(16)15(11)20(18,19)17-10-9-12-6-2-3-8-14(12)17/h4-5,7,12,14H,2-3,6,8-10,16H2,1H3
InChIKeyAKVPFGQRQOGWSA-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.53
Rot. Bonds2

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

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-methylaniline (PubChem CID 82746459) 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)-3-methylaniline.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-methylaniline
PubChem CID82746459
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-methylaniline
SMILESCc1cccc(N)c1S(=O)(=O)N1CCC2CCCCC21
InChIInChI=1S/C15H22N2O2S/c1-11-5-4-7-13(16)15(11)20(18,19)17-10-9-12-6-2-3-8-14(12)17/h4-5,7,12,14H,2-3,6,8-10,16H2,1H3
InChIKeyAKVPFGQRQOGWSA-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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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-methylaniline?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-methylaniline (CID 82746459) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-methylaniline.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-methylaniline?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-methylaniline is Cc1cccc(N)c1S(=O)(=O)N1CCC2CCCCC21.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-methylaniline?
The InChIKey is AKVPFGQRQOGWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-11-5-4-7-13(16)15(11)20(18,19)17-10-9-12-6-2-3-8-14(12)17/h4-5,7,12,14H,2-3,6,8-10,16H2,1H3.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-methylaniline?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-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)-3-methylaniline is sourced from PubChem (CID 82746459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).