5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide

C17H25ClN2O3S — CID 28590824

IUPAC5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide
SMILESCCCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C17H25ClN2O3S/c1-2-3-10-19-17(21)15-13-14(8-9-16(15)18)24(22,23)20-11-6-4-5-7-12-20/h8-9,13H,2-7,10-12H2,1H3,(H,19,21)
InChIKeyZMUGXWBCFPSUHI-UHFFFAOYSA-N
MW372.92 g/mol
LogP3.43
Rot. Bonds6

About 5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide

5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide (PubChem CID 28590824) has the molecular formula C17H25ClN2O3S and a molecular weight of 372.92 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide
PubChem CID28590824
Molecular FormulaC17H25ClN2O3S
Molecular Weight372.92 g/mol
Exact Mass372.13
IUPAC Name5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide
SMILESCCCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C17H25ClN2O3S/c1-2-3-10-19-17(21)15-13-14(8-9-16(15)18)24(22,23)20-11-6-4-5-7-12-20/h8-9,13H,2-7,10-12H2,1H3,(H,19,21)
InChIKeyZMUGXWBCFPSUHI-UHFFFAOYSA-N
XLogP3.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide
CID 28590823
5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
CID 53281850
2-chloro-N-(3-hydroxypropyl)-5-piperidin-1-ylsulfonylbenzamide
CID 78795839
5-(azepan-1-ylsulfonyl)-2-chloro-N-(2-methoxyethyl)benzamide
CID 46387480
2-fluoro-N-pentyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 4300054
2-chloro-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 92882504
5-(azepan-1-ylsulfonyl)-2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 46387509
2-chloro-N-(2-phenylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26534993
2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 46387433
N-(2-benzamidoethyl)-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide
CID 24660007
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 18127231
2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 42961781

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide (CID 28590824) is 5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide is CCCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide?
The InChIKey is ZMUGXWBCFPSUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3S/c1-2-3-10-19-17(21)15-13-14(8-9-16(15)18)24(22,23)20-11-6-4-5-7-12-20/h8-9,13H,2-7,10-12H2,1H3,(H,19,21).
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide?
5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide has a molecular weight of 372.92 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide is sourced from PubChem (CID 28590824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).