1-benzoyl-N-(3,5-dimethylphenyl)-N-methylazetidine-3-sulfonamide

C19H22N2O3S — CID 127779940

IUPAC1-benzoyl-N-(3,5-dimethylphenyl)-N-methylazetidine-3-sulfonamide
SMILESCc1cc(C)cc(N(C)S(=O)(=O)C2CN(C(=O)c3ccccc3)C2)c1
InChIInChI=1S/C19H22N2O3S/c1-14-9-15(2)11-17(10-14)20(3)25(23,24)18-12-21(13-18)19(22)16-7-5-4-6-8-16/h4-11,18H,12-13H2,1-3H3
InChIKeyOXWXHTNTYHWDHK-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.59
Rot. Bonds4

About 1-benzoyl-N-(3,5-dimethylphenyl)-N-methylazetidine-3-sulfonamide

1-benzoyl-N-(3,5-dimethylphenyl)-N-methylazetidine-3-sulfonamide (PubChem CID 127779940) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-benzoyl-N-(3,5-dimethylphenyl)-N-methylazetidine-3-sulfonamide.

Molecular Properties

Compound Name1-benzoyl-N-(3,5-dimethylphenyl)-N-methylazetidine-3-sulfonamide
PubChem CID127779940
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name1-benzoyl-N-(3,5-dimethylphenyl)-N-methylazetidine-3-sulfonamide
SMILESCc1cc(C)cc(N(C)S(=O)(=O)C2CN(C(=O)c3ccccc3)C2)c1
InChIInChI=1S/C19H22N2O3S/c1-14-9-15(2)11-17(10-14)20(3)25(23,24)18-12-21(13-18)19(22)16-7-5-4-6-8-16/h4-11,18H,12-13H2,1-3H3
InChIKeyOXWXHTNTYHWDHK-UHFFFAOYSA-N
XLogP2.59
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-(3,5-dimethylphenyl)-N-methylazetidine-3-sulfonamide?
The IUPAC name of 1-benzoyl-N-(3,5-dimethylphenyl)-N-methylazetidine-3-sulfonamide (CID 127779940) is 1-benzoyl-N-(3,5-dimethylphenyl)-N-methylazetidine-3-sulfonamide.
What is the SMILES notation for 1-benzoyl-N-(3,5-dimethylphenyl)-N-methylazetidine-3-sulfonamide?
The canonical SMILES for 1-benzoyl-N-(3,5-dimethylphenyl)-N-methylazetidine-3-sulfonamide is Cc1cc(C)cc(N(C)S(=O)(=O)C2CN(C(=O)c3ccccc3)C2)c1.
What is the InChIKey of 1-benzoyl-N-(3,5-dimethylphenyl)-N-methylazetidine-3-sulfonamide?
The InChIKey is OXWXHTNTYHWDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-14-9-15(2)11-17(10-14)20(3)25(23,24)18-12-21(13-18)19(22)16-7-5-4-6-8-16/h4-11,18H,12-13H2,1-3H3.
What are the key properties of 1-benzoyl-N-(3,5-dimethylphenyl)-N-methylazetidine-3-sulfonamide?
1-benzoyl-N-(3,5-dimethylphenyl)-N-methylazetidine-3-sulfonamide has a molecular weight of 358.46 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-(3,5-dimethylphenyl)-N-methylazetidine-3-sulfonamide is sourced from PubChem (CID 127779940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).