N-(2-bromo-4-cyanophenyl)-1-chloromethanesulfonamide

C8H6BrClN2O2S — CID 63666621

IUPACN-(2-bromo-4-cyanophenyl)-1-chloromethanesulfonamide
SMILESN#Cc1ccc(NS(=O)(=O)CCl)c(Br)c1
InChIInChI=1S/C8H6BrClN2O2S/c9-7-3-6(4-11)1-2-8(7)12-15(13,14)5-10/h1-3,12H,5H2
InChIKeyMZBIUTORNDYRRO-UHFFFAOYSA-N
MW309.57 g/mol
LogP2.26
Rot. Bonds3

About N-(2-bromo-4-cyanophenyl)-1-chloromethanesulfonamide

N-(2-bromo-4-cyanophenyl)-1-chloromethanesulfonamide (PubChem CID 63666621) has the molecular formula C8H6BrClN2O2S and a molecular weight of 309.57 g/mol. Its IUPAC name is N-(2-bromo-4-cyanophenyl)-1-chloromethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4-cyanophenyl)-1-chloromethanesulfonamide
PubChem CID63666621
Molecular FormulaC8H6BrClN2O2S
Molecular Weight309.57 g/mol
Exact Mass307.90
IUPAC NameN-(2-bromo-4-cyanophenyl)-1-chloromethanesulfonamide
SMILESN#Cc1ccc(NS(=O)(=O)CCl)c(Br)c1
InChIInChI=1S/C8H6BrClN2O2S/c9-7-3-6(4-11)1-2-8(7)12-15(13,14)5-10/h1-3,12H,5H2
InChIKeyMZBIUTORNDYRRO-UHFFFAOYSA-N
XLogP2.26
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.57
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-(2-chloro-4-cyanophenyl)methanesulfonamide
CID 107809713
N-(2-bromo-4-cyanophenyl)-1-phenylmethanesulfonamide
CID 103580549
N-(2-bromo-4-cyanophenyl)-1-cyclopropylmethanesulfonamide
CID 107796761
N-(2-bromo-4-cyanophenyl)-2-pyridin-4-ylethanesulfonamide
CID 107796662
N-(2-bromo-4-cyanophenyl)propane-2-sulfonamide
CID 64593313
3-bromo-4-(chloromethylsulfonylamino)benzenesulfonamide
CID 63666622
N-(2-bromo-4-cyanophenyl)-4-(bromomethyl)benzenesulfonamide
CID 65482001
N-(2-bromo-4-cyanophenyl)-1-cyanopropane-1-sulfonamide
CID 114001914
N-(2-bromo-4-cyanophenyl)cyclopentanesulfonamide
CID 103580550
5-bromo-N-(2-bromo-4-cyanophenyl)-2-methylbenzenesulfonamide
CID 61217646
2-[(2-bromo-4-cyanophenyl)sulfamoyl]propanoic acid
CID 54947598
N-(2-bromo-4-cyanophenyl)-4-(methylamino)benzenesulfonamide
CID 107793382

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-cyanophenyl)-1-chloromethanesulfonamide?
The IUPAC name of N-(2-bromo-4-cyanophenyl)-1-chloromethanesulfonamide (CID 63666621) is N-(2-bromo-4-cyanophenyl)-1-chloromethanesulfonamide.
What is the SMILES notation for N-(2-bromo-4-cyanophenyl)-1-chloromethanesulfonamide?
The canonical SMILES for N-(2-bromo-4-cyanophenyl)-1-chloromethanesulfonamide is N#Cc1ccc(NS(=O)(=O)CCl)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-cyanophenyl)-1-chloromethanesulfonamide?
The InChIKey is MZBIUTORNDYRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClN2O2S/c9-7-3-6(4-11)1-2-8(7)12-15(13,14)5-10/h1-3,12H,5H2.
What are the key properties of N-(2-bromo-4-cyanophenyl)-1-chloromethanesulfonamide?
N-(2-bromo-4-cyanophenyl)-1-chloromethanesulfonamide has a molecular weight of 309.57 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-cyanophenyl)-1-chloromethanesulfonamide is sourced from PubChem (CID 63666621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).