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

C18H20ClN3O3S — CID 2343591

IUPAC4-(azepan-1-ylsulfonyl)-N-(2-chloro-3-pyridinyl)benzamide
SMILESO=C(Nc1cccnc1Cl)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H20ClN3O3S/c19-17-16(6-5-11-20-17)21-18(23)14-7-9-15(10-8-14)26(24,25)22-12-3-1-2-4-13-22/h5-11H,1-4,12-13H2,(H,21,23)
InChIKeyJEMAMIZUXRYNRO-UHFFFAOYSA-N
MW393.90 g/mol
LogP3.55
Rot. Bonds4

About 4-(azepan-1-ylsulfonyl)-N-(2-chloro-3-pyridinyl)benzamide

4-(azepan-1-ylsulfonyl)-N-(2-chloro-3-pyridinyl)benzamide (PubChem CID 2343591) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(2-chloro-3-pyridinyl)benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(2-chloro-3-pyridinyl)benzamide
PubChem CID2343591
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(2-chloro-3-pyridinyl)benzamide
SMILESO=C(Nc1cccnc1Cl)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H20ClN3O3S/c19-17-16(6-5-11-20-17)21-18(23)14-7-9-15(10-8-14)26(24,25)22-12-3-1-2-4-13-22/h5-11H,1-4,12-13H2,(H,21,23)
InChIKeyJEMAMIZUXRYNRO-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(2-chloro-3-pyridinyl)benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(2-chloro-3-pyridinyl)benzamide (CID 2343591) is 4-(azepan-1-ylsulfonyl)-N-(2-chloro-3-pyridinyl)benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(2-chloro-3-pyridinyl)benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(2-chloro-3-pyridinyl)benzamide is O=C(Nc1cccnc1Cl)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(2-chloro-3-pyridinyl)benzamide?
The InChIKey is JEMAMIZUXRYNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c19-17-16(6-5-11-20-17)21-18(23)14-7-9-15(10-8-14)26(24,25)22-12-3-1-2-4-13-22/h5-11H,1-4,12-13H2,(H,21,23).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(2-chloro-3-pyridinyl)benzamide?
4-(azepan-1-ylsulfonyl)-N-(2-chloro-3-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 4-(azepan-1-ylsulfonyl)-N-(2-chloro-3-pyridinyl)benzamide is sourced from PubChem (CID 2343591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).