N-[4-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]phenyl]methanesulfonamide

C15H14F3N3O2S — CID 11394205

IUPACN-[4-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccc(C3(C(F)(F)F)NN3)cc2)cc1
InChIInChI=1S/C15H14F3N3O2S/c1-24(22,23)19-13-8-4-11(5-9-13)10-2-6-12(7-3-10)14(20-21-14)15(16,17)18/h2-9,19-21H,1H3
InChIKeyCREFQGWQFSPXJI-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.55
Rot. Bonds4

About N-[4-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]phenyl]methanesulfonamide

N-[4-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]phenyl]methanesulfonamide (PubChem CID 11394205) has the molecular formula C15H14F3N3O2S and a molecular weight of 357.36 g/mol. Its IUPAC name is N-[4-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]phenyl]methanesulfonamide
PubChem CID11394205
Molecular FormulaC15H14F3N3O2S
Molecular Weight357.36 g/mol
Exact Mass357.08
IUPAC NameN-[4-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccc(C3(C(F)(F)F)NN3)cc2)cc1
InChIInChI=1S/C15H14F3N3O2S/c1-24(22,23)19-13-8-4-11(5-9-13)10-2-6-12(7-3-10)14(20-21-14)15(16,17)18/h2-9,19-21H,1H3
InChIKeyCREFQGWQFSPXJI-UHFFFAOYSA-N
XLogP2.55
TPSA90.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]phenyl]methanesulfonamide (CID 11394205) is N-[4-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2ccc(C3(C(F)(F)F)NN3)cc2)cc1.
What is the InChIKey of N-[4-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]phenyl]methanesulfonamide?
The InChIKey is CREFQGWQFSPXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2S/c1-24(22,23)19-13-8-4-11(5-9-13)10-2-6-12(7-3-10)14(20-21-14)15(16,17)18/h2-9,19-21H,1H3.
What are the key properties of N-[4-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]phenyl]methanesulfonamide?
N-[4-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]phenyl]methanesulfonamide has a molecular weight of 357.36 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 11394205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).