3-(azetidine-1-carbonyl)-N-[2-(2,5-dimethylphenyl)ethyl]benzenesulfonamide

C20H24N2O3S — CID 77097982

IUPAC3-(azetidine-1-carbonyl)-N-[2-(2,5-dimethylphenyl)ethyl]benzenesulfonamide
SMILESCc1ccc(C)c(CCNS(=O)(=O)c2cccc(C(=O)N3CCC3)c2)c1
InChIInChI=1S/C20H24N2O3S/c1-15-7-8-16(2)17(13-15)9-10-21-26(24,25)19-6-3-5-18(14-19)20(23)22-11-4-12-22/h3,5-8,13-14,21H,4,9-12H2,1-2H3
InChIKeyRLVSKCXZTHPHFC-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.67
Rot. Bonds6

About 3-(azetidine-1-carbonyl)-N-[2-(2,5-dimethylphenyl)ethyl]benzenesulfonamide

3-(azetidine-1-carbonyl)-N-[2-(2,5-dimethylphenyl)ethyl]benzenesulfonamide (PubChem CID 77097982) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 3-(azetidine-1-carbonyl)-N-[2-(2,5-dimethylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(azetidine-1-carbonyl)-N-[2-(2,5-dimethylphenyl)ethyl]benzenesulfonamide
PubChem CID77097982
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name3-(azetidine-1-carbonyl)-N-[2-(2,5-dimethylphenyl)ethyl]benzenesulfonamide
SMILESCc1ccc(C)c(CCNS(=O)(=O)c2cccc(C(=O)N3CCC3)c2)c1
InChIInChI=1S/C20H24N2O3S/c1-15-7-8-16(2)17(13-15)9-10-21-26(24,25)19-6-3-5-18(14-19)20(23)22-11-4-12-22/h3,5-8,13-14,21H,4,9-12H2,1-2H3
InChIKeyRLVSKCXZTHPHFC-UHFFFAOYSA-N
XLogP2.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-methylphenyl)methyl]-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063280
N-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 17226649
3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide
CID 17226694
3-acetyl-N-[2-(2,4-dimethylphenyl)ethyl]benzenesulfonamide
CID 48629818
N-(3-phenylpropyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063301
N-(4-methylphenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 2361079
N-(3-methylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 24981729
3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
CID 24982887
N-(3-methylphenyl)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 34743760
N-[2-(oxan-2-yl)ethyl]-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 72896002
N-[(2-methylphenyl)methyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 109063474
N-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 17226728

Frequently Asked Questions

What is the IUPAC name of 3-(azetidine-1-carbonyl)-N-[2-(2,5-dimethylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-(azetidine-1-carbonyl)-N-[2-(2,5-dimethylphenyl)ethyl]benzenesulfonamide (CID 77097982) is 3-(azetidine-1-carbonyl)-N-[2-(2,5-dimethylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-(azetidine-1-carbonyl)-N-[2-(2,5-dimethylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-(azetidine-1-carbonyl)-N-[2-(2,5-dimethylphenyl)ethyl]benzenesulfonamide is Cc1ccc(C)c(CCNS(=O)(=O)c2cccc(C(=O)N3CCC3)c2)c1.
What is the InChIKey of 3-(azetidine-1-carbonyl)-N-[2-(2,5-dimethylphenyl)ethyl]benzenesulfonamide?
The InChIKey is RLVSKCXZTHPHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-15-7-8-16(2)17(13-15)9-10-21-26(24,25)19-6-3-5-18(14-19)20(23)22-11-4-12-22/h3,5-8,13-14,21H,4,9-12H2,1-2H3.
What are the key properties of 3-(azetidine-1-carbonyl)-N-[2-(2,5-dimethylphenyl)ethyl]benzenesulfonamide?
3-(azetidine-1-carbonyl)-N-[2-(2,5-dimethylphenyl)ethyl]benzenesulfonamide has a molecular weight of 372.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidine-1-carbonyl)-N-[2-(2,5-dimethylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 77097982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).