[3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone

C22H18ClNO3S — CID 11839351

IUPAC[3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2C(C(=O)c3ccccc3)C2c2ccccc2Cl)cc1
InChIInChI=1S/C22H18ClNO3S/c1-15-11-13-17(14-12-15)28(26,27)24-20(18-9-5-6-10-19(18)23)21(24)22(25)16-7-3-2-4-8-16/h2-14,20-21H,1H3
InChIKeyFMGFBRMSSVEZEI-UHFFFAOYSA-N
MW411.91 g/mol
LogP4.65
Rot. Bonds5

About [3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone

[3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone (PubChem CID 11839351) has the molecular formula C22H18ClNO3S and a molecular weight of 411.91 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
PubChem CID11839351
Molecular FormulaC22H18ClNO3S
Molecular Weight411.91 g/mol
Exact Mass411.07
IUPAC Name[3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2C(C(=O)c3ccccc3)C2c2ccccc2Cl)cc1
InChIInChI=1S/C22H18ClNO3S/c1-15-11-13-17(14-12-15)28(26,27)24-20(18-9-5-6-10-19(18)23)21(24)22(25)16-7-3-2-4-8-16/h2-14,20-21H,1H3
InChIKeyFMGFBRMSSVEZEI-UHFFFAOYSA-N
XLogP4.65
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11509354
1-[2-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51359076
1-[2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51359260
4-acetyl-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylbenzenesulfonamide
CID 17522519
Phenyl(3-phenyl-1-(phenylsulfonyl)-2-aziridinyl)methanone
CID 389290
[3-(4-Fluorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 73021473
Aziridine, 2-benzoyl-1-[(4-methylphenyl)sulfonyl]-3-phenyl-, (2S,3R)-
CID 10429680
(4-chlorophenyl)-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]methanone
CID 134999473
1-[(2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 155520202
1-[(2S)-2-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 155552887
[(2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 101382323
N-[(4-acetyl-2,3-difluorophenyl)methyl]-4-chloro-N-(2-fluorocyclohexyl)benzenesulfonamide
CID 145559236

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone?
The IUPAC name of [3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone (CID 11839351) is [3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone.
What is the SMILES notation for [3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone?
The canonical SMILES for [3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)N2C(C(=O)c3ccccc3)C2c2ccccc2Cl)cc1.
What is the InChIKey of [3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone?
The InChIKey is FMGFBRMSSVEZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO3S/c1-15-11-13-17(14-12-15)28(26,27)24-20(18-9-5-6-10-19(18)23)21(24)22(25)16-7-3-2-4-8-16/h2-14,20-21H,1H3.
What are the key properties of [3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone?
[3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone has a molecular weight of 411.91 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone is sourced from PubChem (CID 11839351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).