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

C14H10BrClN2O2S — CID 106605805

IUPAC3-bromo-4-chloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
SMILESN#CCc1ccc(NS(=O)(=O)c2ccc(Cl)c(Br)c2)cc1
InChIInChI=1S/C14H10BrClN2O2S/c15-13-9-12(5-6-14(13)16)21(19,20)18-11-3-1-10(2-4-11)7-8-17/h1-6,9,18H,7H2
InChIKeyKQDCNYADOKNRBB-UHFFFAOYSA-N
MW385.67 g/mol
LogP3.97
Rot. Bonds4

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

3-bromo-4-chloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide (PubChem CID 106605805) has the molecular formula C14H10BrClN2O2S and a molecular weight of 385.67 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
PubChem CID106605805
Molecular FormulaC14H10BrClN2O2S
Molecular Weight385.67 g/mol
Exact Mass383.93
IUPAC Name3-bromo-4-chloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
SMILESN#CCc1ccc(NS(=O)(=O)c2ccc(Cl)c(Br)c2)cc1
InChIInChI=1S/C14H10BrClN2O2S/c15-13-9-12(5-6-14(13)16)21(19,20)18-11-3-1-10(2-4-11)7-8-17/h1-6,9,18H,7H2
InChIKeyKQDCNYADOKNRBB-UHFFFAOYSA-N
XLogP3.97
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 ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 115329223
3-chloro-N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide
CID 2975219
2,5-dichloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 3841445
4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 62057983
3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide
CID 62058676
4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 25036783
N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide
CID 25042511
N-(2-bromo-3-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 103479577
3-bromo-N-(3-bromo-4-fluorophenyl)-4-chlorobenzenesulfonamide
CID 106606106
3-bromo-N-(3-bromo-4-methylphenyl)-4-chlorobenzenesulfonamide
CID 106606067
N-(4-amino-2-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79185250
methyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate
CID 95971299

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide (CID 106605805) is 3-bromo-4-chloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide is N#CCc1ccc(NS(=O)(=O)c2ccc(Cl)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-4-chloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide?
The InChIKey is KQDCNYADOKNRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2O2S/c15-13-9-12(5-6-14(13)16)21(19,20)18-11-3-1-10(2-4-11)7-8-17/h1-6,9,18H,7H2.
What are the key properties of 3-bromo-4-chloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide?
3-bromo-4-chloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide has a molecular weight of 385.67 g/mol, XLogP of 3.97, 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-[4-(cyanomethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 106605805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).