3-(azepan-1-ylsulfonyl)-N-(2-pyridin-2-ylethyl)benzamide

C20H25N3O3S — CID 2537337

IUPAC3-(azepan-1-ylsulfonyl)-N-(2-pyridin-2-ylethyl)benzamide
SMILESO=C(NCCc1ccccn1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H25N3O3S/c24-20(22-13-11-18-9-3-4-12-21-18)17-8-7-10-19(16-17)27(25,26)23-14-5-1-2-6-15-23/h3-4,7-10,12,16H,1-2,5-6,11,13-15H2,(H,22,24)
InChIKeyNAXMLNWGKRTPIP-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.62
Rot. Bonds6

About 3-(azepan-1-ylsulfonyl)-N-(2-pyridin-2-ylethyl)benzamide

3-(azepan-1-ylsulfonyl)-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 2537337) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID2537337
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(2-pyridin-2-ylethyl)benzamide
SMILESO=C(NCCc1ccccn1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H25N3O3S/c24-20(22-13-11-18-9-3-4-12-21-18)17-8-7-10-19(16-17)27(25,26)23-14-5-1-2-6-15-23/h3-4,7-10,12,16H,1-2,5-6,11,13-15H2,(H,22,24)
InChIKeyNAXMLNWGKRTPIP-UHFFFAOYSA-N
XLogP2.62
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(2-pyridin-2-ylethyl)benzamide (CID 2537337) is 3-(azepan-1-ylsulfonyl)-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(2-pyridin-2-ylethyl)benzamide is O=C(NCCc1ccccn1)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is NAXMLNWGKRTPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c24-20(22-13-11-18-9-3-4-12-21-18)17-8-7-10-19(16-17)27(25,26)23-14-5-1-2-6-15-23/h3-4,7-10,12,16H,1-2,5-6,11,13-15H2,(H,22,24).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(2-pyridin-2-ylethyl)benzamide?
3-(azepan-1-ylsulfonyl)-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 387.51 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 2537337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).