3-amino-N-[(4-cyanophenyl)methyl]-5-fluorobenzenesulfonamide

C14H12FN3O2S — CID 63322839

IUPAC3-amino-N-[(4-cyanophenyl)methyl]-5-fluorobenzenesulfonamide
SMILESN#Cc1ccc(CNS(=O)(=O)c2cc(N)cc(F)c2)cc1
InChIInChI=1S/C14H12FN3O2S/c15-12-5-13(17)7-14(6-12)21(19,20)18-9-11-3-1-10(8-16)2-4-11/h1-7,18H,9,17H2
InChIKeyRWTVCUXUVXDENN-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.76
Rot. Bonds4

About 3-amino-N-[(4-cyanophenyl)methyl]-5-fluorobenzenesulfonamide

3-amino-N-[(4-cyanophenyl)methyl]-5-fluorobenzenesulfonamide (PubChem CID 63322839) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-amino-N-[(4-cyanophenyl)methyl]-5-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(4-cyanophenyl)methyl]-5-fluorobenzenesulfonamide
PubChem CID63322839
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC Name3-amino-N-[(4-cyanophenyl)methyl]-5-fluorobenzenesulfonamide
SMILESN#Cc1ccc(CNS(=O)(=O)c2cc(N)cc(F)c2)cc1
InChIInChI=1S/C14H12FN3O2S/c15-12-5-13(17)7-14(6-12)21(19,20)18-9-11-3-1-10(8-16)2-4-11/h1-7,18H,9,17H2
InChIKeyRWTVCUXUVXDENN-UHFFFAOYSA-N
XLogP1.76
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.76
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

3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5-fluorobenzenesulfonamide
CID 63322498
4-amino-N-[(4-cyanophenyl)methyl]thiophene-2-sulfonamide
CID 61300772
N-[(4-cyanophenyl)methyl]-2-hydrazinylpyrimidine-5-sulfonamide
CID 62269124
2-amino-N-[(4-cyanophenyl)methyl]benzenesulfonamide
CID 61128052
3,5-difluoro-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107232758
N-[(4-aminophenyl)methyl]-4-fluorobenzenesulfonamide
CID 39380215
3-amino-N-[2-(4-chlorophenyl)ethyl]-5-fluorobenzenesulfonamide
CID 63322099
[4-[[(4-cyanophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium
CID 9191393
4-bromo-N-[(4-cyanophenyl)methyl]-2-fluorobenzenesulfonamide
CID 116527503
3-cyano-4-fluoro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 63239212
3-amino-5-fluoro-N-(2-sulfamoylethyl)benzenesulfonamide
CID 63322264
3-amino-N-(2-cyanophenyl)-5-fluorobenzenesulfonamide
CID 63321859

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4-cyanophenyl)methyl]-5-fluorobenzenesulfonamide?
The IUPAC name of 3-amino-N-[(4-cyanophenyl)methyl]-5-fluorobenzenesulfonamide (CID 63322839) is 3-amino-N-[(4-cyanophenyl)methyl]-5-fluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(4-cyanophenyl)methyl]-5-fluorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(4-cyanophenyl)methyl]-5-fluorobenzenesulfonamide is N#Cc1ccc(CNS(=O)(=O)c2cc(N)cc(F)c2)cc1.
What is the InChIKey of 3-amino-N-[(4-cyanophenyl)methyl]-5-fluorobenzenesulfonamide?
The InChIKey is RWTVCUXUVXDENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2S/c15-12-5-13(17)7-14(6-12)21(19,20)18-9-11-3-1-10(8-16)2-4-11/h1-7,18H,9,17H2.
What are the key properties of 3-amino-N-[(4-cyanophenyl)methyl]-5-fluorobenzenesulfonamide?
3-amino-N-[(4-cyanophenyl)methyl]-5-fluorobenzenesulfonamide has a molecular weight of 305.33 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(4-cyanophenyl)methyl]-5-fluorobenzenesulfonamide is sourced from PubChem (CID 63322839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).