1-bromo-N-(3-chloro-4-cyanophenyl)methanesulfonamide

C8H6BrClN2O2S — CID 83084506

IUPAC1-bromo-N-(3-chloro-4-cyanophenyl)methanesulfonamide
SMILESN#Cc1ccc(NS(=O)(=O)CBr)cc1Cl
InChIInChI=1S/C8H6BrClN2O2S/c9-5-15(13,14)12-7-2-1-6(4-11)8(10)3-7/h1-3,12H,5H2
InChIKeyHRTLQZWOMRMXCE-UHFFFAOYSA-N
MW309.57 g/mol
LogP2.31
Rot. Bonds3

About 1-bromo-N-(3-chloro-4-cyanophenyl)methanesulfonamide

1-bromo-N-(3-chloro-4-cyanophenyl)methanesulfonamide (PubChem CID 83084506) has the molecular formula C8H6BrClN2O2S and a molecular weight of 309.57 g/mol. Its IUPAC name is 1-bromo-N-(3-chloro-4-cyanophenyl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(3-chloro-4-cyanophenyl)methanesulfonamide
PubChem CID83084506
Molecular FormulaC8H6BrClN2O2S
Molecular Weight309.57 g/mol
Exact Mass307.90
IUPAC Name1-bromo-N-(3-chloro-4-cyanophenyl)methanesulfonamide
SMILESN#Cc1ccc(NS(=O)(=O)CBr)cc1Cl
InChIInChI=1S/C8H6BrClN2O2S/c9-5-15(13,14)12-7-2-1-6(4-11)8(10)3-7/h1-3,12H,5H2
InChIKeyHRTLQZWOMRMXCE-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
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-(3-chloro-4-cyanophenyl)methanesulfonamide
CID 63664296
3-chloro-4-cyano-N-(3,4-dichlorophenyl)benzenesulfonamide
CID 115588612
1-bromo-N-(3,5-dichloro-4-hydroxyphenyl)methanesulfonamide
CID 107681652
2-[(4-chloro-3-cyanophenyl)sulfamoyl]acetic acid
CID 43361980
3-chloro-N-(4-chloro-3-cyanophenyl)-2-methylpropane-1-sulfonamide
CID 79585540
6-chloro-N-(3-chloro-4-cyanophenyl)pyridine-3-sulfonamide
CID 43236398
(3-chloro-4-cyanophenyl)cyanamide
CID 62481646
N-(3-chloro-4-cyanophenyl)-1H-pyrazole-4-sulfonamide
CID 54937392
N-(3,4-dicyanophenyl)-3-methylbutane-1-sulfonamide
CID 107796552
5-[(3-chloro-4-cyanophenyl)sulfamoyl]thiophene-3-carboxylic acid
CID 43236887
3-amino-N-(3-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide
CID 43347895
1-(4-aminophenyl)-N-(4-chloro-3-cyanophenyl)methanesulfonamide
CID 61107710

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-(3-chloro-4-cyanophenyl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(3-chloro-4-cyanophenyl)methanesulfonamide (CID 83084506) is 1-bromo-N-(3-chloro-4-cyanophenyl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(3-chloro-4-cyanophenyl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(3-chloro-4-cyanophenyl)methanesulfonamide is N#Cc1ccc(NS(=O)(=O)CBr)cc1Cl.
What is the InChIKey of 1-bromo-N-(3-chloro-4-cyanophenyl)methanesulfonamide?
The InChIKey is HRTLQZWOMRMXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClN2O2S/c9-5-15(13,14)12-7-2-1-6(4-11)8(10)3-7/h1-3,12H,5H2.
What are the key properties of 1-bromo-N-(3-chloro-4-cyanophenyl)methanesulfonamide?
1-bromo-N-(3-chloro-4-cyanophenyl)methanesulfonamide has a molecular weight of 309.57 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(3-chloro-4-cyanophenyl)methanesulfonamide is sourced from PubChem (CID 83084506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).