3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-methylpyridin-2-amine

C14H21N3O2S — CID 82753381

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-methylpyridin-2-amine
SMILESCNc1ncccc1S(=O)(=O)N1CCC2CCCCC21
InChIInChI=1S/C14H21N3O2S/c1-15-14-13(7-4-9-16-14)20(18,19)17-10-8-11-5-2-3-6-12(11)17/h4,7,9,11-12H,2-3,5-6,8,10H2,1H3,(H,15,16)
InChIKeyJKRRTQIKYMEDOY-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.08
Rot. Bonds3

About 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-methylpyridin-2-amine

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-methylpyridin-2-amine (PubChem CID 82753381) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-methylpyridin-2-amine.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-methylpyridin-2-amine
PubChem CID82753381
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-methylpyridin-2-amine
SMILESCNc1ncccc1S(=O)(=O)N1CCC2CCCCC21
InChIInChI=1S/C14H21N3O2S/c1-15-14-13(7-4-9-16-14)20(18,19)17-10-8-11-5-2-3-6-12(11)17/h4,7,9,11-12H,2-3,5-6,8,10H2,1H3,(H,15,16)
InChIKeyJKRRTQIKYMEDOY-UHFFFAOYSA-N
XLogP2.08
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-methylpyridin-2-amine?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-methylpyridin-2-amine (CID 82753381) is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-methylpyridin-2-amine.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-methylpyridin-2-amine?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-methylpyridin-2-amine is CNc1ncccc1S(=O)(=O)N1CCC2CCCCC21.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-methylpyridin-2-amine?
The InChIKey is JKRRTQIKYMEDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-15-14-13(7-4-9-16-14)20(18,19)17-10-8-11-5-2-3-6-12(11)17/h4,7,9,11-12H,2-3,5-6,8,10H2,1H3,(H,15,16).
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-methylpyridin-2-amine?
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-methylpyridin-2-amine has a molecular weight of 295.41 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-methylpyridin-2-amine is sourced from PubChem (CID 82753381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).