N-(2-amino-4-cyanophenyl)-3,4-difluorobenzenesulfonamide

C13H9F2N3O2S — CID 78965177

IUPACN-(2-amino-4-cyanophenyl)-3,4-difluorobenzenesulfonamide
SMILESN#Cc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)c(N)c1
InChIInChI=1S/C13H9F2N3O2S/c14-10-3-2-9(6-11(10)15)21(19,20)18-13-4-1-8(7-16)5-12(13)17/h1-6,18H,17H2
InChIKeyWQARPYAWYNNKLQ-UHFFFAOYSA-N
MW309.30 g/mol
LogP2.22
Rot. Bonds3

About N-(2-amino-4-cyanophenyl)-3,4-difluorobenzenesulfonamide

N-(2-amino-4-cyanophenyl)-3,4-difluorobenzenesulfonamide (PubChem CID 78965177) has the molecular formula C13H9F2N3O2S and a molecular weight of 309.30 g/mol. Its IUPAC name is N-(2-amino-4-cyanophenyl)-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-amino-4-cyanophenyl)-3,4-difluorobenzenesulfonamide
PubChem CID78965177
Molecular FormulaC13H9F2N3O2S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC NameN-(2-amino-4-cyanophenyl)-3,4-difluorobenzenesulfonamide
SMILESN#Cc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)c(N)c1
InChIInChI=1S/C13H9F2N3O2S/c14-10-3-2-9(6-11(10)15)21(19,20)18-13-4-1-8(7-16)5-12(13)17/h1-6,18H,17H2
InChIKeyWQARPYAWYNNKLQ-UHFFFAOYSA-N
XLogP2.22
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-4-cyanophenyl)-3,4-dichlorobenzenesulfonamide
CID 78965173
N-(2-amino-5-chlorophenyl)-3,4-difluorobenzenesulfonamide
CID 43343902
4-amino-N-(2-bromo-4-cyanophenyl)-3-methylbenzenesulfonamide
CID 107796855
N-(2-amino-4-hydroxyphenyl)-3-cyanobenzenesulfonamide
CID 107697986
3-bromo-4-chloro-N-(4-cyano-2-fluorophenyl)benzenesulfonamide
CID 106605845
4-amino-N-(2-chloro-4-cyanophenyl)-3-methylbenzenesulfonamide
CID 107806926
3-cyano-N-(2,4,5-trifluorophenyl)benzenesulfonamide
CID 62815564
3-cyano-N-(2,3-difluorophenyl)benzenesulfonamide
CID 47336983
4-amino-N-(2-cyano-3-fluorophenyl)-3-fluorobenzenesulfonamide
CID 82845262
N-(2-amino-4-cyanophenyl)-5-bromothiophene-2-sulfonamide
CID 78965582
N-(2-amino-4,6-difluorophenyl)-4-cyanobenzenesulfonamide
CID 81305247
N-(2-amino-5-methylphenyl)-3-cyano-4-fluorobenzenesulfonamide
CID 115912283

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-cyanophenyl)-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-(2-amino-4-cyanophenyl)-3,4-difluorobenzenesulfonamide (CID 78965177) is N-(2-amino-4-cyanophenyl)-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-(2-amino-4-cyanophenyl)-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-(2-amino-4-cyanophenyl)-3,4-difluorobenzenesulfonamide is N#Cc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)c(N)c1.
What is the InChIKey of N-(2-amino-4-cyanophenyl)-3,4-difluorobenzenesulfonamide?
The InChIKey is WQARPYAWYNNKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O2S/c14-10-3-2-9(6-11(10)15)21(19,20)18-13-4-1-8(7-16)5-12(13)17/h1-6,18H,17H2.
What are the key properties of N-(2-amino-4-cyanophenyl)-3,4-difluorobenzenesulfonamide?
N-(2-amino-4-cyanophenyl)-3,4-difluorobenzenesulfonamide has a molecular weight of 309.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-cyanophenyl)-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 78965177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).