3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide

C21H26N2O4S — CID 9314938

IUPAC3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C21H26N2O4S/c1-2-27-19-12-10-18(11-13-19)22-28(25,26)20-9-7-8-17(16-20)21(24)23-14-5-3-4-6-15-23/h7-13,16,22H,2-6,14-15H2,1H3
InChIKeyDITUYHZACTYXRG-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.90
Rot. Bonds6

About 3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide

3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide (PubChem CID 9314938) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
PubChem CID9314938
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C21H26N2O4S/c1-2-27-19-12-10-18(11-13-19)22-28(25,26)20-9-7-8-17(16-20)21(24)23-14-5-3-4-6-15-23/h7-13,16,22H,2-6,14-15H2,1H3
InChIKeyDITUYHZACTYXRG-UHFFFAOYSA-N
XLogP3.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 55370420
N-[3-(azepane-1-carbonyl)phenyl]-4-ethoxybenzenesulfonamide
CID 7398605
N-(4-ethoxyphenyl)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 27255853
N-(4-methylphenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 2361079
3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
CID 24982887
3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide
CID 56919558
methyl 4-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946370
3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 55455435
3-[(4-ethoxyphenyl)sulfamoyl]benzoate
CID 7040417
N-(4-acetylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47946202
N-(4-tert-butylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47946378
N-(4-ethoxyphenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 27670419

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide?
The IUPAC name of 3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide (CID 9314938) is 3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide is CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of 3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide?
The InChIKey is DITUYHZACTYXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-2-27-19-12-10-18(11-13-19)22-28(25,26)20-9-7-8-17(16-20)21(24)23-14-5-3-4-6-15-23/h7-13,16,22H,2-6,14-15H2,1H3.
What are the key properties of 3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide?
3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide has a molecular weight of 402.52 g/mol, XLogP of 3.90, 6 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-(4-ethoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 9314938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).