[(2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone

C22H18FNO3S — CID 101382323

IUPAC[(2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C22H18FNO3S/c1-15-7-13-19(14-8-15)28(26,27)24-20(16-9-11-18(23)12-10-16)21(24)22(25)17-5-3-2-4-6-17/h2-14,20-21H,1H3/t20-,21+,24?/m1/s1
InChIKeyIWQDRDDYESOHJK-JBAPTLGWSA-N
MW395.46 g/mol
LogP4.13
Rot. Bonds5

About [(2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone

[(2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone (PubChem CID 101382323) has the molecular formula C22H18FNO3S and a molecular weight of 395.46 g/mol. Its IUPAC name is [(2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
PubChem CID101382323
Molecular FormulaC22H18FNO3S
Molecular Weight395.46 g/mol
Exact Mass395.10
IUPAC Name[(2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C22H18FNO3S/c1-15-7-13-19(14-8-15)28(26,27)24-20(16-9-11-18(23)12-10-16)21(24)22(25)17-5-3-2-4-6-17/h2-14,20-21H,1H3/t20-,21+,24?/m1/s1
InChIKeyIWQDRDDYESOHJK-JBAPTLGWSA-N
XLogP4.13
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.13
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-[1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 6609985
1-[2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11639374
1-(4-Methylphenyl)sulfonyl-2-phenylpiperidin-4-one
CID 44825800
(4-Fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
1-[2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51359004
[4-[4-[(3-Fluoro-2-methylphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-phenylmethanone
CID 172434730
Phenyl-[4-[[4-[(3,4,5-trifluorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]methanone
CID 172435731
N,4-Dimethyl-N-(2-oxo-2-phenylethyl)benzenesulfonamide
CID 366225
Phenyl(3-phenyl-1-(phenylsulfonyl)-2-aziridinyl)methanone
CID 389290
2,2-Dimethyl-1-[3-(p-tolyl)-1-(p-tolylsulfonyl)aziridin-2-yl]propan-1-one
CID 389292
1-[(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 147657959
[3-(4-Fluorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 73021473

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone?
The IUPAC name of [(2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone (CID 101382323) is [(2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone?
The canonical SMILES for [(2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)N2[C@H](C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of [(2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone?
The InChIKey is IWQDRDDYESOHJK-JBAPTLGWSA-N. The full InChI is InChI=1S/C22H18FNO3S/c1-15-7-13-19(14-8-15)28(26,27)24-20(16-9-11-18(23)12-10-16)21(24)22(25)17-5-3-2-4-6-17/h2-14,20-21H,1H3/t20-,21+,24?/m1/s1.
What are the key properties of [(2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone?
[(2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone has a molecular weight of 395.46 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone is sourced from PubChem (CID 101382323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).