3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide

C21H26N2O3S — CID 24982887

IUPAC3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCCCC3)c2)cc1
InChIInChI=1S/C21H26N2O3S/c1-17-10-12-19(13-11-17)22-27(25,26)20-9-7-8-18(16-20)21(24)23-14-5-3-2-4-6-15-23/h7-13,16,22H,2-6,14-15H2,1H3
InChIKeyJQPACAQQZRXZRB-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.20
Rot. Bonds4

About 3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide

3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 24982887) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
PubChem CID24982887
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCCCC3)c2)cc1
InChIInChI=1S/C21H26N2O3S/c1-17-10-12-19(13-11-17)22-27(25,26)20-9-7-8-18(16-20)21(24)23-14-5-3-2-4-6-15-23/h7-13,16,22H,2-6,14-15H2,1H3
InChIKeyJQPACAQQZRXZRB-UHFFFAOYSA-N
XLogP4.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.20
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-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide
CID 56919558
3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
CID 55956075
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-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
CID 25390858
methyl 4-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946370
N-(4-methylphenyl)-3-[4-(5-methylthiophene-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55976998
3-(3-aminopiperidine-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
CID 119380154
3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 55370420
3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 9314938

Frequently Asked Questions

What is the IUPAC name of 3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of 3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide (CID 24982887) is 3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCCCC3)c2)cc1.
What is the InChIKey of 3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is JQPACAQQZRXZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-17-10-12-19(13-11-17)22-27(25,26)20-9-7-8-18(16-20)21(24)23-14-5-3-2-4-6-15-23/h7-13,16,22H,2-6,14-15H2,1H3.
What are the key properties of 3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide?
3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 386.52 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 24982887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).