1-methyl-3-[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylurea

C10H9F3N4O3S — CID 134258238

IUPAC1-methyl-3-[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylurea
SMILESCNC(=O)NS(=O)(=O)c1cccc(C2(C(F)(F)F)N=N2)c1
InChIInChI=1S/C10H9F3N4O3S/c1-14-8(18)15-21(19,20)7-4-2-3-6(5-7)9(16-17-9)10(11,12)13/h2-5H,1H3,(H2,14,15,18)
InChIKeyZCFQPHIWOAMEOY-UHFFFAOYSA-N
MW322.27 g/mol
LogP1.49
Rot. Bonds3

About 1-methyl-3-[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylurea

1-methyl-3-[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylurea (PubChem CID 134258238) has the molecular formula C10H9F3N4O3S and a molecular weight of 322.27 g/mol. Its IUPAC name is 1-methyl-3-[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylurea.

Molecular Properties

Compound Name1-methyl-3-[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylurea
PubChem CID134258238
Molecular FormulaC10H9F3N4O3S
Molecular Weight322.27 g/mol
Exact Mass322.03
IUPAC Name1-methyl-3-[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylurea
SMILESCNC(=O)NS(=O)(=O)c1cccc(C2(C(F)(F)F)N=N2)c1
InChIInChI=1S/C10H9F3N4O3S/c1-14-8(18)15-21(19,20)7-4-2-3-6(5-7)9(16-17-9)10(11,12)13/h2-5H,1H3,(H2,14,15,18)
InChIKeyZCFQPHIWOAMEOY-UHFFFAOYSA-N
XLogP1.49
TPSA99.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-Propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylurea
CID 23548369
1-Methyl-3-[3-(trifluoromethyl)phenyl]sulfonylurea
CID 23548404
3-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzene-1-sulfonamide
CID 122480715
3-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 43506870
3-[1-(2,2,2-Trifluoroethylamino)ethyl]benzenesulfonamide
CID 43755042
1-Butyl-3-[3-(trifluoromethyl)phenyl]sulfonylurea
CID 45896994
1-[(3-Sulfamoylphenyl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 47228704
1-[[4-(Methylsulfamoyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)urea
CID 53500711
1-[1-(4-Sulfamoylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 53502789
1-[[3-(Propan-2-ylsulfamoyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)urea
CID 53514357
1-(2,2-Difluoroethyl)-1-methyl-3-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]urea
CID 53583813
3-(aminomethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 55010182

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylurea?
The IUPAC name of 1-methyl-3-[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylurea (CID 134258238) is 1-methyl-3-[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylurea.
What is the SMILES notation for 1-methyl-3-[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylurea?
The canonical SMILES for 1-methyl-3-[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylurea is CNC(=O)NS(=O)(=O)c1cccc(C2(C(F)(F)F)N=N2)c1.
What is the InChIKey of 1-methyl-3-[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylurea?
The InChIKey is ZCFQPHIWOAMEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O3S/c1-14-8(18)15-21(19,20)7-4-2-3-6(5-7)9(16-17-9)10(11,12)13/h2-5H,1H3,(H2,14,15,18).
What are the key properties of 1-methyl-3-[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylurea?
1-methyl-3-[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylurea has a molecular weight of 322.27 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylurea is sourced from PubChem (CID 134258238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).