1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine

C16H14F3NO2S — CID 59485705

IUPAC1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine
SMILESCc1ccc(S(=O)(=O)N2CC2c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H14F3NO2S/c1-11-5-7-14(8-6-11)23(21,22)20-10-15(20)12-3-2-4-13(9-12)16(17,18)19/h2-9,15H,10H2,1H3
InChIKeyCNVNLSMQKUZKCL-UHFFFAOYSA-N
MW341.35 g/mol
LogP3.76
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine

1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine (PubChem CID 59485705) has the molecular formula C16H14F3NO2S and a molecular weight of 341.35 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine
PubChem CID59485705
Molecular FormulaC16H14F3NO2S
Molecular Weight341.35 g/mol
Exact Mass341.07
IUPAC Name1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine
SMILESCc1ccc(S(=O)(=O)N2CC2c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H14F3NO2S/c1-11-5-7-14(8-6-11)23(21,22)20-10-15(20)12-3-2-4-13(9-12)16(17,18)19/h2-9,15H,10H2,1H3
InChIKeyCNVNLSMQKUZKCL-UHFFFAOYSA-N
XLogP3.76
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(2R)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101342795
1-methylsulfonyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 128963640
(2R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 7360494
(2R)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 11448470
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
1-(benzenesulfonyl)-2-phenylaziridine
CID 576325
[4-(2-phenylaziridin-1-yl)sulfonylphenyl]methanamine
CID 152708985
1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 5043551
1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide
CID 168878079
(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine
CID 134953521
(3R)-4-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]thiomorpholine
CID 124617909

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine (CID 59485705) is 1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine is Cc1ccc(S(=O)(=O)N2CC2c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine?
The InChIKey is CNVNLSMQKUZKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2S/c1-11-5-7-14(8-6-11)23(21,22)20-10-15(20)12-3-2-4-13(9-12)16(17,18)19/h2-9,15H,10H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine?
1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine has a molecular weight of 341.35 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine is sourced from PubChem (CID 59485705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).