1-methyl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylcyclopropane-1-carboxamide

C13H12F3N3O3S — CID 138047185

IUPAC1-methyl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylcyclopropane-1-carboxamide
SMILESCC1(C(=O)NS(=O)(=O)c2ccc(C3(C(F)(F)F)N=N3)cc2)CC1
InChIInChI=1S/C13H12F3N3O3S/c1-11(6-7-11)10(20)17-23(21,22)9-4-2-8(3-5-9)12(18-19-12)13(14,15)16/h2-5H,6-7H2,1H3,(H,17,20)
InChIKeyBRDDQSGWZZRIJM-UHFFFAOYSA-N
MW347.32 g/mol
LogP2.47
Rot. Bonds4

About 1-methyl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylcyclopropane-1-carboxamide

1-methyl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylcyclopropane-1-carboxamide (PubChem CID 138047185) has the molecular formula C13H12F3N3O3S and a molecular weight of 347.32 g/mol. Its IUPAC name is 1-methyl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylcyclopropane-1-carboxamide
PubChem CID138047185
Molecular FormulaC13H12F3N3O3S
Molecular Weight347.32 g/mol
Exact Mass347.06
IUPAC Name1-methyl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylcyclopropane-1-carboxamide
SMILESCC1(C(=O)NS(=O)(=O)c2ccc(C3(C(F)(F)F)N=N3)cc2)CC1
InChIInChI=1S/C13H12F3N3O3S/c1-11(6-7-11)10(20)17-23(21,22)9-4-2-8(3-5-9)12(18-19-12)13(14,15)16/h2-5H,6-7H2,1H3,(H,17,20)
InChIKeyBRDDQSGWZZRIJM-UHFFFAOYSA-N
XLogP2.47
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylcyclopropane-1-carboxamide?
The IUPAC name of 1-methyl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylcyclopropane-1-carboxamide (CID 138047185) is 1-methyl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-methyl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for 1-methyl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylcyclopropane-1-carboxamide is CC1(C(=O)NS(=O)(=O)c2ccc(C3(C(F)(F)F)N=N3)cc2)CC1.
What is the InChIKey of 1-methyl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylcyclopropane-1-carboxamide?
The InChIKey is BRDDQSGWZZRIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3S/c1-11(6-7-11)10(20)17-23(21,22)9-4-2-8(3-5-9)12(18-19-12)13(14,15)16/h2-5H,6-7H2,1H3,(H,17,20).
What are the key properties of 1-methyl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylcyclopropane-1-carboxamide?
1-methyl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylcyclopropane-1-carboxamide has a molecular weight of 347.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 138047185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).