[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonylmethyl)phenyl]methanamine

C16H24N2O2S — CID 65319374

IUPAC[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonylmethyl)phenyl]methanamine
SMILESNCc1ccc(CS(=O)(=O)N2CCCC3CCCC32)cc1
InChIInChI=1S/C16H24N2O2S/c17-11-13-6-8-14(9-7-13)12-21(19,20)18-10-2-4-15-3-1-5-16(15)18/h6-9,15-16H,1-5,10-12,17H2
InChIKeyBEGVAIJAEUUMQX-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.24
Rot. Bonds4

About [4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonylmethyl)phenyl]methanamine

[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonylmethyl)phenyl]methanamine (PubChem CID 65319374) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is [4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonylmethyl)phenyl]methanamine
PubChem CID65319374
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonylmethyl)phenyl]methanamine
SMILESNCc1ccc(CS(=O)(=O)N2CCCC3CCCC32)cc1
InChIInChI=1S/C16H24N2O2S/c17-11-13-6-8-14(9-7-13)12-21(19,20)18-10-2-4-15-3-1-5-16(15)18/h6-9,15-16H,1-5,10-12,17H2
InChIKeyBEGVAIJAEUUMQX-UHFFFAOYSA-N
XLogP2.24
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonylmethyl)phenyl]methanamine?
The IUPAC name of [4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonylmethyl)phenyl]methanamine (CID 65319374) is [4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonylmethyl)phenyl]methanamine.
What is the SMILES notation for [4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonylmethyl)phenyl]methanamine?
The canonical SMILES for [4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonylmethyl)phenyl]methanamine is NCc1ccc(CS(=O)(=O)N2CCCC3CCCC32)cc1.
What is the InChIKey of [4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonylmethyl)phenyl]methanamine?
The InChIKey is BEGVAIJAEUUMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c17-11-13-6-8-14(9-7-13)12-21(19,20)18-10-2-4-15-3-1-5-16(15)18/h6-9,15-16H,1-5,10-12,17H2.
What are the key properties of [4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonylmethyl)phenyl]methanamine?
[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonylmethyl)phenyl]methanamine has a molecular weight of 308.45 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonylmethyl)phenyl]methanamine is sourced from PubChem (CID 65319374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).