3-(azepan-1-ylsulfonyl)-N-(5-chloro-2-pyridinyl)benzamide

C18H20ClN3O3S — CID 1322519

IUPAC3-(azepan-1-ylsulfonyl)-N-(5-chloro-2-pyridinyl)benzamide
SMILESO=C(Nc1ccc(Cl)cn1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H20ClN3O3S/c19-15-8-9-17(20-13-15)21-18(23)14-6-5-7-16(12-14)26(24,25)22-10-3-1-2-4-11-22/h5-9,12-13H,1-4,10-11H2,(H,20,21,23)
InChIKeyKXXYNFKROSHORN-UHFFFAOYSA-N
MW393.90 g/mol
LogP3.55
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-N-(5-chloro-2-pyridinyl)benzamide

3-(azepan-1-ylsulfonyl)-N-(5-chloro-2-pyridinyl)benzamide (PubChem CID 1322519) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(5-chloro-2-pyridinyl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(5-chloro-2-pyridinyl)benzamide
PubChem CID1322519
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(5-chloro-2-pyridinyl)benzamide
SMILESO=C(Nc1ccc(Cl)cn1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H20ClN3O3S/c19-15-8-9-17(20-13-15)21-18(23)14-6-5-7-16(12-14)26(24,25)22-10-3-1-2-4-11-22/h5-9,12-13H,1-4,10-11H2,(H,20,21,23)
InChIKeyKXXYNFKROSHORN-UHFFFAOYSA-N
XLogP3.55
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 53.55
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-(5-chloro-2-pyridinyl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(5-chloro-2-pyridinyl)benzamide (CID 1322519) is 3-(azepan-1-ylsulfonyl)-N-(5-chloro-2-pyridinyl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(5-chloro-2-pyridinyl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(5-chloro-2-pyridinyl)benzamide is O=C(Nc1ccc(Cl)cn1)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(5-chloro-2-pyridinyl)benzamide?
The InChIKey is KXXYNFKROSHORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c19-15-8-9-17(20-13-15)21-18(23)14-6-5-7-16(12-14)26(24,25)22-10-3-1-2-4-11-22/h5-9,12-13H,1-4,10-11H2,(H,20,21,23).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(5-chloro-2-pyridinyl)benzamide?
3-(azepan-1-ylsulfonyl)-N-(5-chloro-2-pyridinyl)benzamide has a molecular weight of 393.90 g/mol, XLogP of 3.55, 4 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-(5-chloro-2-pyridinyl)benzamide is sourced from PubChem (CID 1322519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).