[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanone

C17H14F3NO3S — CID 101256658

IUPAC[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@]2(C(=O)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO3S/c1-12-7-9-14(10-8-12)25(23,24)21-11-16(21,17(18,19)20)15(22)13-5-3-2-4-6-13/h2-10H,11H2,1H3/t16-,21?/m0/s1
InChIKeyBAHXLTNOFNUDFW-BJQOMGFOSA-N
MW369.36 g/mol
LogP3.18
Rot. Bonds4

About [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanone

[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanone (PubChem CID 101256658) has the molecular formula C17H14F3NO3S and a molecular weight of 369.36 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanone
PubChem CID101256658
Molecular FormulaC17H14F3NO3S
Molecular Weight369.36 g/mol
Exact Mass369.06
IUPAC Name[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@]2(C(=O)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO3S/c1-12-7-9-14(10-8-12)25(23,24)21-11-16(21,17(18,19)20)15(22)13-5-3-2-4-6-13/h2-10H,11H2,1H3/t16-,21?/m0/s1
InChIKeyBAHXLTNOFNUDFW-BJQOMGFOSA-N
XLogP3.18
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 53.18
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

(2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 101256655
methyl (6S)-1-(benzenesulfonyl)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyridine-6-carboxylate
CID 7298626
[1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone
CID 102402865
[1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-(trifluoromethylsulfanyl)azetidin-3-yl]-phenylmethanone
CID 176730429
1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
CID 134896821
ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate
CID 139188616
2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 164678390
2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone
CID 86259619
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
2-methyl-2-(2-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 134927022
[3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 86089964
4-benzhydrylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 25147239

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanone?
The IUPAC name of [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanone (CID 101256658) is [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanone?
The canonical SMILES for [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)N2C[C@]2(C(=O)c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanone?
The InChIKey is BAHXLTNOFNUDFW-BJQOMGFOSA-N. The full InChI is InChI=1S/C17H14F3NO3S/c1-12-7-9-14(10-8-12)25(23,24)21-11-16(21,17(18,19)20)15(22)13-5-3-2-4-6-13/h2-10H,11H2,1H3/t16-,21?/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanone?
[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanone has a molecular weight of 369.36 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanone is sourced from PubChem (CID 101256658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).