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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Related Compounds

1-benzoyl-N-methyl-N-[(1R)-1-pyridin-4-ylethyl]azetidine-3-sulfonamide
CID 97344432
1-benzoyl-N-methyl-N-[(1R)-1-pyridin-2-ylethyl]azetidine-3-sulfonamide
CID 97344428
3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 2331661
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
CID 90586593
3-[(3,5-dimethylphenyl)-methylsulfamoyl]benzoic acid
CID 56797687
2-[(1-benzoylpiperidin-3-yl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 75474373
(7-benzoyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone
CID 22336071
phenyl-(3-pyrrolidin-1-ylsulfonylpiperidin-1-yl)methanone
CID 75474346
1-benzoyl-N-(2-hydroxy-2-methylpropyl)-N-methylpiperidine-3-sulfonamide
CID 75474606
(3,5-dimethylpiperazin-1-yl)-phenylmethanone
CID 10560788
[3-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]sulfonylazetidin-1-yl]-phenylmethanone
CID 75474398
(2R,3R)-1-(1-benzoylazetidin-3-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105008

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).