3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonamide

C8H8F3N3O2S — CID 134259786

IUPAC3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(C2(C(F)(F)F)NN2)c1
InChIInChI=1S/C8H8F3N3O2S/c9-8(10,11)7(13-14-7)5-2-1-3-6(4-5)17(12,15)16/h1-4,13-14H,(H2,12,15,16)
InChIKeyAWESQYCIAXSFFA-UHFFFAOYSA-N
MW267.23 g/mol
LogP0.16
Rot. Bonds2

About 3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonamide

3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonamide (PubChem CID 134259786) has the molecular formula C8H8F3N3O2S and a molecular weight of 267.23 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonamide
PubChem CID134259786
Molecular FormulaC8H8F3N3O2S
Molecular Weight267.23 g/mol
Exact Mass267.03
IUPAC Name3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(C2(C(F)(F)F)NN2)c1
InChIInChI=1S/C8H8F3N3O2S/c9-8(10,11)7(13-14-7)5-2-1-3-6(4-5)17(12,15)16/h1-4,13-14H,(H2,12,15,16)
InChIKeyAWESQYCIAXSFFA-UHFFFAOYSA-N
XLogP0.16
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 50.16
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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Related Compounds

3-(aminomethyl)-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide
CID 24698105
4-(3-(trifluoromethyl)-3H-diazirin-3-yl)benzene-1-sulfonamide
CID 102423207
3-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzene-1-sulfonyl chloride
CID 122480740
3-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzene-1-sulfonamide
CID 122480715
4-[3-(Trifluoromethyl)diaziridin-3-yl]benzenethiol
CID 124002010
3-[3-(Trifluoromethyl)diaziridin-3-yl]benzenesulfonyl chloride
CID 134259787
3-[3-(Trifluoromethylsulfonyl)phenyl]-1,2-dihydropyrazole-3,5-diamine
CID 142854820
[(3-Trifluoromethanesulfonylphenyl)methyl]hydrazine
CID 165885572

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonamide?
The IUPAC name of 3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonamide (CID 134259786) is 3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonamide?
The canonical SMILES for 3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonamide is NS(=O)(=O)c1cccc(C2(C(F)(F)F)NN2)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonamide?
The InChIKey is AWESQYCIAXSFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O2S/c9-8(10,11)7(13-14-7)5-2-1-3-6(4-5)17(12,15)16/h1-4,13-14H,(H2,12,15,16).
What are the key properties of 3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonamide?
3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonamide has a molecular weight of 267.23 g/mol, XLogP of 0.16, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonamide is sourced from PubChem (CID 134259786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).