5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide

C16H23ClN2O3S — CID 28590823

IUPAC5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide
SMILESCCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C16H23ClN2O3S/c1-2-9-18-16(20)14-12-13(7-8-15(14)17)23(21,22)19-10-5-3-4-6-11-19/h7-8,12H,2-6,9-11H2,1H3,(H,18,20)
InChIKeyYFGHLZABLSTEMQ-UHFFFAOYSA-N
MW358.89 g/mol
LogP3.04
Rot. Bonds5

About 5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide

5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide (PubChem CID 28590823) has the molecular formula C16H23ClN2O3S and a molecular weight of 358.89 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide
PubChem CID28590823
Molecular FormulaC16H23ClN2O3S
Molecular Weight358.89 g/mol
Exact Mass358.11
IUPAC Name5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide
SMILESCCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C16H23ClN2O3S/c1-2-9-18-16(20)14-12-13(7-8-15(14)17)23(21,22)19-10-5-3-4-6-11-19/h7-8,12H,2-6,9-11H2,1H3,(H,18,20)
InChIKeyYFGHLZABLSTEMQ-UHFFFAOYSA-N
XLogP3.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide
CID 28590824
5-(azepan-1-ylsulfonyl)-2-chloro-N-(2-methoxyethyl)benzamide
CID 46387480
2-chloro-N-(3-hydroxypropyl)-5-piperidin-1-ylsulfonylbenzamide
CID 78795839
5-(azepan-1-ylsulfonyl)-2-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 46387509
2-methoxy-N-propyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 27244612
2-chloro-N-(2-phenylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26534993
N-(2-benzamidoethyl)-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide
CID 24660007
5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
CID 53281850
2-chloro-N-[2-(4-fluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 4002004
2-chloro-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 92882504
2-chloro-N-[2-(4-chlorophenoxy)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 30502848
2-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 9301375

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide (CID 28590823) is 5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide is CCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide?
The InChIKey is YFGHLZABLSTEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3S/c1-2-9-18-16(20)14-12-13(7-8-15(14)17)23(21,22)19-10-5-3-4-6-11-19/h7-8,12H,2-6,9-11H2,1H3,(H,18,20).
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide?
5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide has a molecular weight of 358.89 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide is sourced from PubChem (CID 28590823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).