(2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine

C17H16F3NO2S — CID 101256655

IUPAC(2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
SMILESCc1ccc(S(=O)(=O)N2C[C@]2(Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO2S/c1-13-7-9-15(10-8-13)24(22,23)21-12-16(21,17(18,19)20)11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3/t16-,21?/m1/s1
InChIKeyDLPWKFVGFBCHGX-UJONTBEJSA-N
MW355.38 g/mol
LogP3.54
Rot. Bonds4

About (2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine

(2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine (PubChem CID 101256655) has the molecular formula C17H16F3NO2S and a molecular weight of 355.38 g/mol. Its IUPAC name is (2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine.

Molecular Properties

Compound Name(2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
PubChem CID101256655
Molecular FormulaC17H16F3NO2S
Molecular Weight355.38 g/mol
Exact Mass355.09
IUPAC Name(2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
SMILESCc1ccc(S(=O)(=O)N2C[C@]2(Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO2S/c1-13-7-9-15(10-8-13)24(22,23)21-12-16(21,17(18,19)20)11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3/t16-,21?/m1/s1
InChIKeyDLPWKFVGFBCHGX-UJONTBEJSA-N
XLogP3.54
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine 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

[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanone
CID 101256658
(3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane
CID 10929319
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375
2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 164678390
2-methyl-2-(2-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 134927022
1-(4-methylphenyl)sulfonyl-2-(1,1,1-trifluoropropan-2-yl)aziridine
CID 155605857
1-[4-benzyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]but-3-en-1-ol
CID 171048440
(3S,4S)-3-benzyl-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 100960970
(2R)-1-(4-methylphenyl)sulfonyl-4,4-diphenyl-2-propan-2-ylpyrrolidine
CID 134848112
(2R)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 11448470
3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine
CID 56776985
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine?
The IUPAC name of (2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine (CID 101256655) is (2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine.
What is the SMILES notation for (2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine?
The canonical SMILES for (2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine is Cc1ccc(S(=O)(=O)N2C[C@]2(Cc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine?
The InChIKey is DLPWKFVGFBCHGX-UJONTBEJSA-N. The full InChI is InChI=1S/C17H16F3NO2S/c1-13-7-9-15(10-8-13)24(22,23)21-12-16(21,17(18,19)20)11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3/t16-,21?/m1/s1.
What are the key properties of (2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine?
(2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine has a molecular weight of 355.38 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine is sourced from PubChem (CID 101256655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).