2-bromo-6-chloro-N-(cyanomethyl)benzenesulfonamide

C8H6BrClN2O2S — CID 130505982

IUPAC2-bromo-6-chloro-N-(cyanomethyl)benzenesulfonamide
SMILESN#CCNS(=O)(=O)c1c(Cl)cccc1Br
InChIInChI=1S/C8H6BrClN2O2S/c9-6-2-1-3-7(10)8(6)15(13,14)12-5-4-11/h1-3,12H,5H2
InChIKeyGVTKAJVIQAOWBK-UHFFFAOYSA-N
MW309.57 g/mol
LogP1.90
Rot. Bonds3

About 2-bromo-6-chloro-N-(cyanomethyl)benzenesulfonamide

2-bromo-6-chloro-N-(cyanomethyl)benzenesulfonamide (PubChem CID 130505982) has the molecular formula C8H6BrClN2O2S and a molecular weight of 309.57 g/mol. Its IUPAC name is 2-bromo-6-chloro-N-(cyanomethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-6-chloro-N-(cyanomethyl)benzenesulfonamide
PubChem CID130505982
Molecular FormulaC8H6BrClN2O2S
Molecular Weight309.57 g/mol
Exact Mass307.90
IUPAC Name2-bromo-6-chloro-N-(cyanomethyl)benzenesulfonamide
SMILESN#CCNS(=O)(=O)c1c(Cl)cccc1Br
InChIInChI=1S/C8H6BrClN2O2S/c9-6-2-1-3-7(10)8(6)15(13,14)12-5-4-11/h1-3,12H,5H2
InChIKeyGVTKAJVIQAOWBK-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-chloro-N-prop-2-ynylbenzenesulfonamide
CID 130506038
8-chloro-N-(cyanomethyl)naphthalene-1-sulfonamide
CID 25037675
2-bromo-6-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 114269329
2-[(2,6-dichlorophenyl)sulfonylamino]ethyl-dimethylazanium
CID 2128469
2-(2,6-dichlorophenyl)sulfonylacetonitrile
CID 610700
(2R)-2-[(2-bromo-6-chlorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 120782373
2-bromo-N-(3-bromo-2-pyridinyl)-6-chlorobenzenesulfonamide
CID 114269290
3-bromo-N-(cyanomethyl)thiophene-2-sulfonamide
CID 61458188
N-(cyanomethyl)-3-fluorobenzenesulfonamide
CID 60707704
2,6-dichloro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43606022
4-chloro-N-(cyanomethyl)-3-methylbenzenesulfonamide
CID 82294521
2-bromo-6-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 100742356

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-N-(cyanomethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-6-chloro-N-(cyanomethyl)benzenesulfonamide (CID 130505982) is 2-bromo-6-chloro-N-(cyanomethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-6-chloro-N-(cyanomethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-6-chloro-N-(cyanomethyl)benzenesulfonamide is N#CCNS(=O)(=O)c1c(Cl)cccc1Br.
What is the InChIKey of 2-bromo-6-chloro-N-(cyanomethyl)benzenesulfonamide?
The InChIKey is GVTKAJVIQAOWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClN2O2S/c9-6-2-1-3-7(10)8(6)15(13,14)12-5-4-11/h1-3,12H,5H2.
What are the key properties of 2-bromo-6-chloro-N-(cyanomethyl)benzenesulfonamide?
2-bromo-6-chloro-N-(cyanomethyl)benzenesulfonamide has a molecular weight of 309.57 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-N-(cyanomethyl)benzenesulfonamide is sourced from PubChem (CID 130505982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).