2-amino-4-(2-cyano-4-fluoroanilino)benzenesulfonamide

C13H11FN4O2S — CID 82015079

IUPAC2-amino-4-(2-cyano-4-fluoroanilino)benzenesulfonamide
SMILESN#Cc1cc(F)ccc1Nc1ccc(S(N)(=O)=O)c(N)c1
InChIInChI=1S/C13H11FN4O2S/c14-9-1-3-12(8(5-9)7-15)18-10-2-4-13(11(16)6-10)21(17,19)20/h1-6,18H,16H2,(H2,17,19,20)
InChIKeyLCDNUMZFWDEUSU-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.67
Rot. Bonds3

About 2-amino-4-(2-cyano-4-fluoroanilino)benzenesulfonamide

2-amino-4-(2-cyano-4-fluoroanilino)benzenesulfonamide (PubChem CID 82015079) has the molecular formula C13H11FN4O2S and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-amino-4-(2-cyano-4-fluoroanilino)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-(2-cyano-4-fluoroanilino)benzenesulfonamide
PubChem CID82015079
Molecular FormulaC13H11FN4O2S
Molecular Weight306.32 g/mol
Exact Mass306.06
IUPAC Name2-amino-4-(2-cyano-4-fluoroanilino)benzenesulfonamide
SMILESN#Cc1cc(F)ccc1Nc1ccc(S(N)(=O)=O)c(N)c1
InChIInChI=1S/C13H11FN4O2S/c14-9-1-3-12(8(5-9)7-15)18-10-2-4-13(11(16)6-10)21(17,19)20/h1-6,18H,16H2,(H2,17,19,20)
InChIKeyLCDNUMZFWDEUSU-UHFFFAOYSA-N
XLogP1.67
TPSA122.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

aniline, N'-o-tolyl-4-sulphamoyl-
CID 69329029
4-[2-[(E)-2-cyanovinyl]anilino]benzenesulfonamide
CID 25110543
4-cyano-N-[2-cyano-5-(dimethylamino)phenyl]-2-fluorobenzenesulfonamide
CID 71848913
3,4-difluoro-N-hydroxy-2-(4-iodo-2-methylanilino)benzenesulfonamide
CID 9867858
3,4,5-trifluoro-N-hydroxy-2-(4-iodo-2-methylanilino)benzenesulfonamide
CID 9933835
4-fluoro-N-hydroxy-2-(4-iodo-2-methylanilino)benzenesulfonamide
CID 9953982
2-Amino-4-(2,4,5-trifluoro-3,6-dicyanophenylamino)benzene sulphonic acid
CID 15333316
alpha-(4-Fluorophenyl)-alpha-(4-sulfamoylanilino)acetonitrile
CID 21862745
alpha-(3,4-Difluorophenyl)-alpha-(4-sulfamoylanilino)acetonitrile
CID 21862869
alpha-(2,4-Difluorophenyl)-alpha-(4-sulfamoylanilino)acetonitrile
CID 21862884
4-[2-(Trifluoromethyl)anilino]benzenesulfonamide
CID 70011968
4-(2-Fluoro-4-methylanilino)benzenesulfonamide
CID 70908209

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-cyano-4-fluoroanilino)benzenesulfonamide?
The IUPAC name of 2-amino-4-(2-cyano-4-fluoroanilino)benzenesulfonamide (CID 82015079) is 2-amino-4-(2-cyano-4-fluoroanilino)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-(2-cyano-4-fluoroanilino)benzenesulfonamide?
The canonical SMILES for 2-amino-4-(2-cyano-4-fluoroanilino)benzenesulfonamide is N#Cc1cc(F)ccc1Nc1ccc(S(N)(=O)=O)c(N)c1.
What is the InChIKey of 2-amino-4-(2-cyano-4-fluoroanilino)benzenesulfonamide?
The InChIKey is LCDNUMZFWDEUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O2S/c14-9-1-3-12(8(5-9)7-15)18-10-2-4-13(11(16)6-10)21(17,19)20/h1-6,18H,16H2,(H2,17,19,20).
What are the key properties of 2-amino-4-(2-cyano-4-fluoroanilino)benzenesulfonamide?
2-amino-4-(2-cyano-4-fluoroanilino)benzenesulfonamide has a molecular weight of 306.32 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-cyano-4-fluoroanilino)benzenesulfonamide is sourced from PubChem (CID 82015079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).