4-bromo-N-[(4-cyanophenyl)methyl]-2-fluorobenzenesulfonamide

C14H10BrFN2O2S — CID 116527503

IUPAC4-bromo-N-[(4-cyanophenyl)methyl]-2-fluorobenzenesulfonamide
SMILESN#Cc1ccc(CNS(=O)(=O)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C14H10BrFN2O2S/c15-12-5-6-14(13(16)7-12)21(19,20)18-9-11-3-1-10(8-17)2-4-11/h1-7,18H,9H2
InChIKeyYZPZJFSTWKDRAK-UHFFFAOYSA-N
MW369.22 g/mol
LogP2.94
Rot. Bonds4

About 4-bromo-N-[(4-cyanophenyl)methyl]-2-fluorobenzenesulfonamide

4-bromo-N-[(4-cyanophenyl)methyl]-2-fluorobenzenesulfonamide (PubChem CID 116527503) has the molecular formula C14H10BrFN2O2S and a molecular weight of 369.22 g/mol. Its IUPAC name is 4-bromo-N-[(4-cyanophenyl)methyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(4-cyanophenyl)methyl]-2-fluorobenzenesulfonamide
PubChem CID116527503
Molecular FormulaC14H10BrFN2O2S
Molecular Weight369.22 g/mol
Exact Mass367.96
IUPAC Name4-bromo-N-[(4-cyanophenyl)methyl]-2-fluorobenzenesulfonamide
SMILESN#Cc1ccc(CNS(=O)(=O)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C14H10BrFN2O2S/c15-12-5-6-14(13(16)7-12)21(19,20)18-9-11-3-1-10(8-17)2-4-11/h1-7,18H,9H2
InChIKeyYZPZJFSTWKDRAK-UHFFFAOYSA-N
XLogP2.94
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-cyanophenyl)methyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-[(4-cyanophenyl)methyl]-2-fluorobenzenesulfonamide (CID 116527503) is 4-bromo-N-[(4-cyanophenyl)methyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(4-cyanophenyl)methyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(4-cyanophenyl)methyl]-2-fluorobenzenesulfonamide is N#Cc1ccc(CNS(=O)(=O)c2ccc(Br)cc2F)cc1.
What is the InChIKey of 4-bromo-N-[(4-cyanophenyl)methyl]-2-fluorobenzenesulfonamide?
The InChIKey is YZPZJFSTWKDRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O2S/c15-12-5-6-14(13(16)7-12)21(19,20)18-9-11-3-1-10(8-17)2-4-11/h1-7,18H,9H2.
What are the key properties of 4-bromo-N-[(4-cyanophenyl)methyl]-2-fluorobenzenesulfonamide?
4-bromo-N-[(4-cyanophenyl)methyl]-2-fluorobenzenesulfonamide has a molecular weight of 369.22 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-cyanophenyl)methyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 116527503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).