N-(5-bromo-2-cyanophenyl)-3-chloro-2-methylpropane-1-sulfonamide

C11H12BrClN2O2S — CID 107800429

IUPACN-(5-bromo-2-cyanophenyl)-3-chloro-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C11H12BrClN2O2S/c1-8(5-13)7-18(16,17)15-11-4-10(12)3-2-9(11)6-14/h2-4,8,15H,5,7H2,1H3
InChIKeyWNQUHUYYEWFQKN-UHFFFAOYSA-N
MW351.65 g/mol
LogP2.94
Rot. Bonds5

About N-(5-bromo-2-cyanophenyl)-3-chloro-2-methylpropane-1-sulfonamide

N-(5-bromo-2-cyanophenyl)-3-chloro-2-methylpropane-1-sulfonamide (PubChem CID 107800429) has the molecular formula C11H12BrClN2O2S and a molecular weight of 351.65 g/mol. Its IUPAC name is N-(5-bromo-2-cyanophenyl)-3-chloro-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(5-bromo-2-cyanophenyl)-3-chloro-2-methylpropane-1-sulfonamide
PubChem CID107800429
Molecular FormulaC11H12BrClN2O2S
Molecular Weight351.65 g/mol
Exact Mass349.95
IUPAC NameN-(5-bromo-2-cyanophenyl)-3-chloro-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C11H12BrClN2O2S/c1-8(5-13)7-18(16,17)15-11-4-10(12)3-2-9(11)6-14/h2-4,8,15H,5,7H2,1H3
InChIKeyWNQUHUYYEWFQKN-UHFFFAOYSA-N
XLogP2.94
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.65
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(5-bromo-2-cyanophenyl)-3-chloro-2-methylpropane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-cyanophenyl)-3-chloro-2-methylpropane-1-sulfonamide?
The IUPAC name of N-(5-bromo-2-cyanophenyl)-3-chloro-2-methylpropane-1-sulfonamide (CID 107800429) is N-(5-bromo-2-cyanophenyl)-3-chloro-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-(5-bromo-2-cyanophenyl)-3-chloro-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-(5-bromo-2-cyanophenyl)-3-chloro-2-methylpropane-1-sulfonamide is CC(CCl)CS(=O)(=O)Nc1cc(Br)ccc1C#N.
What is the InChIKey of N-(5-bromo-2-cyanophenyl)-3-chloro-2-methylpropane-1-sulfonamide?
The InChIKey is WNQUHUYYEWFQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2O2S/c1-8(5-13)7-18(16,17)15-11-4-10(12)3-2-9(11)6-14/h2-4,8,15H,5,7H2,1H3.
What are the key properties of N-(5-bromo-2-cyanophenyl)-3-chloro-2-methylpropane-1-sulfonamide?
N-(5-bromo-2-cyanophenyl)-3-chloro-2-methylpropane-1-sulfonamide has a molecular weight of 351.65 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-cyanophenyl)-3-chloro-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 107800429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).