3-bromo-4-chloro-N-[cyano(phenyl)methyl]benzenesulfonamide

C14H10BrClN2O2S — CID 106605787

IUPAC3-bromo-4-chloro-N-[cyano(phenyl)methyl]benzenesulfonamide
SMILESN#CC(NS(=O)(=O)c1ccc(Cl)c(Br)c1)c1ccccc1
InChIInChI=1S/C14H10BrClN2O2S/c15-12-8-11(6-7-13(12)16)21(19,20)18-14(9-17)10-4-2-1-3-5-10/h1-8,14,18H
InChIKeyWDDYTQPJSIAZRJ-UHFFFAOYSA-N
MW385.67 g/mol
LogP3.65
Rot. Bonds4

About 3-bromo-4-chloro-N-[cyano(phenyl)methyl]benzenesulfonamide

3-bromo-4-chloro-N-[cyano(phenyl)methyl]benzenesulfonamide (PubChem CID 106605787) has the molecular formula C14H10BrClN2O2S and a molecular weight of 385.67 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-[cyano(phenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-[cyano(phenyl)methyl]benzenesulfonamide
PubChem CID106605787
Molecular FormulaC14H10BrClN2O2S
Molecular Weight385.67 g/mol
Exact Mass383.93
IUPAC Name3-bromo-4-chloro-N-[cyano(phenyl)methyl]benzenesulfonamide
SMILESN#CC(NS(=O)(=O)c1ccc(Cl)c(Br)c1)c1ccccc1
InChIInChI=1S/C14H10BrClN2O2S/c15-12-8-11(6-7-13(12)16)21(19,20)18-14(9-17)10-4-2-1-3-5-10/h1-8,14,18H
InChIKeyWDDYTQPJSIAZRJ-UHFFFAOYSA-N
XLogP3.65
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.67
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-[cyano(phenyl)methyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-[cyano(phenyl)methyl]benzenesulfonamide (CID 106605787) is 3-bromo-4-chloro-N-[cyano(phenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-[cyano(phenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-[cyano(phenyl)methyl]benzenesulfonamide is N#CC(NS(=O)(=O)c1ccc(Cl)c(Br)c1)c1ccccc1.
What is the InChIKey of 3-bromo-4-chloro-N-[cyano(phenyl)methyl]benzenesulfonamide?
The InChIKey is WDDYTQPJSIAZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2O2S/c15-12-8-11(6-7-13(12)16)21(19,20)18-14(9-17)10-4-2-1-3-5-10/h1-8,14,18H.
What are the key properties of 3-bromo-4-chloro-N-[cyano(phenyl)methyl]benzenesulfonamide?
3-bromo-4-chloro-N-[cyano(phenyl)methyl]benzenesulfonamide has a molecular weight of 385.67 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-[cyano(phenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 106605787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).