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

C16H15F3N2O2S — CID 162400134

IUPAC1-methyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]diaziridine
SMILESCc1ccc(S(=O)(=O)N2C(c3ccc(C(F)(F)F)cc3)N2C)cc1
InChIInChI=1S/C16H15F3N2O2S/c1-11-3-9-14(10-4-11)24(22,23)21-15(20(21)2)12-5-7-13(8-6-12)16(17,18)19/h3-10,15H,1-2H3
InChIKeyOLANTMAMEMZYEM-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.56
Rot. Bonds3

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

1-methyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]diaziridine (PubChem CID 162400134) has the molecular formula C16H15F3N2O2S and a molecular weight of 356.37 g/mol. Its IUPAC name is 1-methyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]diaziridine.

Molecular Properties

Compound Name1-methyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]diaziridine
PubChem CID162400134
Molecular FormulaC16H15F3N2O2S
Molecular Weight356.37 g/mol
Exact Mass356.08
IUPAC Name1-methyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]diaziridine
SMILESCc1ccc(S(=O)(=O)N2C(c3ccc(C(F)(F)F)cc3)N2C)cc1
InChIInChI=1S/C16H15F3N2O2S/c1-11-3-9-14(10-4-11)24(22,23)21-15(20(21)2)12-5-7-13(8-6-12)16(17,18)19/h3-10,15H,1-2H3
InChIKeyOLANTMAMEMZYEM-UHFFFAOYSA-N
XLogP3.56
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.56
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-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
(1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one
CID 134934633
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide
CID 102330833
(1S,2S,6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]hept-4-ene
CID 135005752
(1S,3R)-1-ethenyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindole
CID 53356256
1-(4-methylphenyl)sulfonyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]pyrrole
CID 134950378
[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 102227962
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]benzene
CID 138971767
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene
CID 177388771
1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-3-ol
CID 101392963
1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine
CID 59485705

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]diaziridine?
The IUPAC name of 1-methyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]diaziridine (CID 162400134) is 1-methyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]diaziridine.
What is the SMILES notation for 1-methyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]diaziridine?
The canonical SMILES for 1-methyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]diaziridine is Cc1ccc(S(=O)(=O)N2C(c3ccc(C(F)(F)F)cc3)N2C)cc1.
What is the InChIKey of 1-methyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]diaziridine?
The InChIKey is OLANTMAMEMZYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2S/c1-11-3-9-14(10-4-11)24(22,23)21-15(20(21)2)12-5-7-13(8-6-12)16(17,18)19/h3-10,15H,1-2H3.
What are the key properties of 1-methyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]diaziridine?
1-methyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]diaziridine has a molecular weight of 356.37 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]diaziridine is sourced from PubChem (CID 162400134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).