[1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone

C22H19NO3S — CID 10714613

IUPAC[1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2C(C(=O)c3ccccc3)C2c2ccccc2)cc1
InChIInChI=1S/C22H19NO3S/c1-16-12-14-19(15-13-16)27(25,26)23-20(17-8-4-2-5-9-17)21(23)22(24)18-10-6-3-7-11-18/h2-15,20-21H,1H3
InChIKeyBCWJPYBVTNWFEG-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.99
Rot. Bonds5

About [1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone

[1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone (PubChem CID 10714613) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone
PubChem CID10714613
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name[1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2C(C(=O)c3ccccc3)C2c2ccccc2)cc1
InChIInChI=1S/C22H19NO3S/c1-16-12-14-19(15-13-16)27(25,26)23-20(17-8-4-2-5-9-17)21(23)22(24)18-10-6-3-7-11-18/h2-15,20-21H,1H3
InChIKeyBCWJPYBVTNWFEG-UHFFFAOYSA-N
XLogP3.99
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51358989
1-[1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 6609985
1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11639263
[4-(dibutylamino)-2-methyl-1,1-dioxido-2H-1,2-benzothiazin-3-yl](phenyl)methanone
CID 3461032
4-benzoyl-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 4850326
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-benzyl-N-methylpropanamide
CID 4845733
1-[2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11639374
Methanone, (1-(phenylmethyl)-2,3-aziridinediyl)bis(phenyl-
CID 296695
Methanone, phenyl[3-phenyl-1-(phenylmethyl)-2-aziridinyl]-, trans-
CID 296700
4-[4-[Benzyl(2-methylpropyl)sulfamoyl]phenyl]benzamide
CID 76282978
1-[4-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-ethanone
CID 863776
[4-(dibutylamino)-2-ethyl-1,1-dioxido-2H-1,2-benzothiazin-3-yl](phenyl)methanone
CID 1729650

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone?
The IUPAC name of [1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone (CID 10714613) is [1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone.
What is the SMILES notation for [1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone?
The canonical SMILES for [1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)N2C(C(=O)c3ccccc3)C2c2ccccc2)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone?
The InChIKey is BCWJPYBVTNWFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3S/c1-16-12-14-19(15-13-16)27(25,26)23-20(17-8-4-2-5-9-17)21(23)22(24)18-10-6-3-7-11-18/h2-15,20-21H,1H3.
What are the key properties of [1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone?
[1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone has a molecular weight of 377.47 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone is sourced from PubChem (CID 10714613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).