3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide

C19H22N2O3S — CID 56919558

IUPAC3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)Nc2ccccc2)c1)N1CCCCCC1
InChIInChI=1S/C19H22N2O3S/c22-19(21-13-6-1-2-7-14-21)16-9-8-12-18(15-16)25(23,24)20-17-10-4-3-5-11-17/h3-5,8-12,15,20H,1-2,6-7,13-14H2
InChIKeyQQAGQCGVHVIYIR-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.50
Rot. Bonds4

About 3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide

3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide (PubChem CID 56919558) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide
PubChem CID56919558
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)Nc2ccccc2)c1)N1CCCCCC1
InChIInChI=1S/C19H22N2O3S/c22-19(21-13-6-1-2-7-14-21)16-9-8-12-18(15-16)25(23,24)20-17-10-4-3-5-11-17/h3-5,8-12,15,20H,1-2,6-7,13-14H2
InChIKeyQQAGQCGVHVIYIR-UHFFFAOYSA-N
XLogP3.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-methylphenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 2361079
3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
CID 24982887
3-(4-formylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 109064404
N-(3-methylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 24981729
N-(4-acetylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47946202
N-(4-tert-butylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47946378
3-(3-methylpiperidine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 109065600
N-[3-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]phenyl]benzenesulfonamide
CID 55349182
methyl 4-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946370
methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946892
N-(3,4-difluorophenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063341
3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 9314938

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide?
The IUPAC name of 3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide (CID 56919558) is 3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide?
The canonical SMILES for 3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide is O=C(c1cccc(S(=O)(=O)Nc2ccccc2)c1)N1CCCCCC1.
What is the InChIKey of 3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide?
The InChIKey is QQAGQCGVHVIYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c22-19(21-13-6-1-2-7-14-21)16-9-8-12-18(15-16)25(23,24)20-17-10-4-3-5-11-17/h3-5,8-12,15,20H,1-2,6-7,13-14H2.
What are the key properties of 3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide?
3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide has a molecular weight of 358.46 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide is sourced from PubChem (CID 56919558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).