3-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide

C19H23N3O3S — CID 109064852

IUPAC3-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)NCc2cccnc2)c1)N1CCCCCC1
InChIInChI=1S/C19H23N3O3S/c23-19(22-11-3-1-2-4-12-22)17-8-5-9-18(13-17)26(24,25)21-15-16-7-6-10-20-14-16/h5-10,13-14,21H,1-4,11-12,15H2
InChIKeyMLEXVOVXHDHRLU-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.58
Rot. Bonds5

About 3-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide

3-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 109064852) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID109064852
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name3-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)NCc2cccnc2)c1)N1CCCCCC1
InChIInChI=1S/C19H23N3O3S/c23-19(22-11-3-1-2-4-12-22)17-8-5-9-18(13-17)26(24,25)21-15-16-7-6-10-20-14-16/h5-10,13-14,21H,1-4,11-12,15H2
InChIKeyMLEXVOVXHDHRLU-UHFFFAOYSA-N
XLogP2.58
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 39659483
3-fluoro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 47064934
N-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 78785231
N-[(2-methylphenyl)methyl]-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063280
N-(3-phenylpropyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063301
3-(pyridin-3-ylmethylsulfamoyl)-N-pyrrolidin-3-ylbenzamide
CID 77084633
N-[[4-(azepane-1-carbonyl)phenyl]methyl]-3-chlorobenzenesulfonamide
CID 2213121
1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119353982
3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide
CID 17226694
1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(pyridin-3-ylmethyl)pyrrole-3-sulfonamide
CID 53138592
3-(piperidine-1-carbonyl)-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide
CID 72877749
5-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109106016

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 109064852) is 3-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide is O=C(c1cccc(S(=O)(=O)NCc2cccnc2)c1)N1CCCCCC1.
What is the InChIKey of 3-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is MLEXVOVXHDHRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c23-19(22-11-3-1-2-4-12-22)17-8-5-9-18(13-17)26(24,25)21-15-16-7-6-10-20-14-16/h5-10,13-14,21H,1-4,11-12,15H2.
What are the key properties of 3-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide?
3-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 373.48 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 109064852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).