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

C18H28N2O3S — CID 53281850

IUPAC5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
SMILESCCCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C
InChIInChI=1S/C18H28N2O3S/c1-3-4-11-19-18(21)17-14-16(10-9-15(17)2)24(22,23)20-12-7-5-6-8-13-20/h9-10,14H,3-8,11-13H2,1-2H3,(H,19,21)
InChIKeyVIAYHKKLPDACAM-UHFFFAOYSA-N
MW352.50 g/mol
LogP3.09
Rot. Bonds6

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

5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide (PubChem CID 53281850) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
PubChem CID53281850
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
SMILESCCCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C
InChIInChI=1S/C18H28N2O3S/c1-3-4-11-19-18(21)17-14-16(10-9-15(17)2)24(22,23)20-12-7-5-6-8-13-20/h9-10,14H,3-8,11-13H2,1-2H3,(H,19,21)
InChIKeyVIAYHKKLPDACAM-UHFFFAOYSA-N
XLogP3.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.09
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)-N-butyl-2-chlorobenzamide
CID 28590824
5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methylbenzamide
CID 28590378
1-[(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-pentylthiourea
CID 9220483
2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide
CID 7997753
2-fluoro-N-pentyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 4300054
5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide
CID 28590823
N-[3-[benzyl(methyl)amino]propyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 27831858
5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 28590332
[2-oxo-2-(pentylamino)ethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 9339792
2-methyl-5-piperidin-1-ylsulfonyl-N,N-dipropylbenzamide
CID 55347248
2-methyl-N-(2-phenylsulfanylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 9482877
2-methyl-N-(2-phenoxyethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26677034

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide (CID 53281850) is 5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide is CCCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide?
The InChIKey is VIAYHKKLPDACAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-3-4-11-19-18(21)17-14-16(10-9-15(17)2)24(22,23)20-12-7-5-6-8-13-20/h9-10,14H,3-8,11-13H2,1-2H3,(H,19,21).
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide?
5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide has a molecular weight of 352.50 g/mol, XLogP of 3.09, 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-methylbenzamide is sourced from PubChem (CID 53281850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).