3-cyano-N-(2,4,5-trifluorophenyl)benzenesulfonamide

C13H7F3N2O2S — CID 62815564

IUPAC3-cyano-N-(2,4,5-trifluorophenyl)benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)Nc2cc(F)c(F)cc2F)c1
InChIInChI=1S/C13H7F3N2O2S/c14-10-5-12(16)13(6-11(10)15)18-21(19,20)9-3-1-2-8(4-9)7-17/h1-6,18H
InChIKeyNFXRJYNSGUWOBU-UHFFFAOYSA-N
MW312.27 g/mol
LogP2.78
Rot. Bonds3

About 3-cyano-N-(2,4,5-trifluorophenyl)benzenesulfonamide

3-cyano-N-(2,4,5-trifluorophenyl)benzenesulfonamide (PubChem CID 62815564) has the molecular formula C13H7F3N2O2S and a molecular weight of 312.27 g/mol. Its IUPAC name is 3-cyano-N-(2,4,5-trifluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(2,4,5-trifluorophenyl)benzenesulfonamide
PubChem CID62815564
Molecular FormulaC13H7F3N2O2S
Molecular Weight312.27 g/mol
Exact Mass312.02
IUPAC Name3-cyano-N-(2,4,5-trifluorophenyl)benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)Nc2cc(F)c(F)cc2F)c1
InChIInChI=1S/C13H7F3N2O2S/c14-10-5-12(16)13(6-11(10)15)18-21(19,20)9-3-1-2-8(4-9)7-17/h1-6,18H
InChIKeyNFXRJYNSGUWOBU-UHFFFAOYSA-N
XLogP2.78
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-cyano-N-(2,3-difluorophenyl)benzenesulfonamide
CID 47336983
3-cyano-N-(2,6-difluorophenyl)benzenesulfonamide
CID 8500884
3-cyano-N-(5-fluoro-2-hydroxyphenyl)benzenesulfonamide
CID 64794952
N-(5-chloro-4-fluoro-2-hydroxyphenyl)-3-cyanobenzenesulfonamide
CID 82722836
3-cyano-N-(2-iodophenyl)benzenesulfonamide
CID 7938667
3-cyano-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide
CID 66905539
3-cyano-N-(3-hydroxy-2-methylphenyl)benzenesulfonamide
CID 64794037
N-(3-chloro-2-methylphenyl)-3-cyanobenzenesulfonamide
CID 7938773
N-(2-chloro-4-hydroxyphenyl)-3-cyanobenzenesulfonamide
CID 64786986
3-cyano-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide
CID 26970591
N-(2-bromo-5-methylphenyl)-3-cyanobenzenesulfonamide
CID 82705509
N-(2-amino-4-hydroxyphenyl)-3-cyanobenzenesulfonamide
CID 107697986

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(2,4,5-trifluorophenyl)benzenesulfonamide?
The IUPAC name of 3-cyano-N-(2,4,5-trifluorophenyl)benzenesulfonamide (CID 62815564) is 3-cyano-N-(2,4,5-trifluorophenyl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(2,4,5-trifluorophenyl)benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(2,4,5-trifluorophenyl)benzenesulfonamide is N#Cc1cccc(S(=O)(=O)Nc2cc(F)c(F)cc2F)c1.
What is the InChIKey of 3-cyano-N-(2,4,5-trifluorophenyl)benzenesulfonamide?
The InChIKey is NFXRJYNSGUWOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O2S/c14-10-5-12(16)13(6-11(10)15)18-21(19,20)9-3-1-2-8(4-9)7-17/h1-6,18H.
What are the key properties of 3-cyano-N-(2,4,5-trifluorophenyl)benzenesulfonamide?
3-cyano-N-(2,4,5-trifluorophenyl)benzenesulfonamide has a molecular weight of 312.27 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(2,4,5-trifluorophenyl)benzenesulfonamide is sourced from PubChem (CID 62815564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).