2-chloro-N-(cyanomethyl)-5-fluoro-N-methylbenzenesulfonamide

C9H8ClFN2O2S — CID 75483847

IUPAC2-chloro-N-(cyanomethyl)-5-fluoro-N-methylbenzenesulfonamide
SMILESCN(CC#N)S(=O)(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C9H8ClFN2O2S/c1-13(5-4-12)16(14,15)9-6-7(11)2-3-8(9)10/h2-3,6H,5H2,1H3
InChIKeyVAWUMKZNXCIUIU-UHFFFAOYSA-N
MW262.69 g/mol
LogP1.62
Rot. Bonds3

About 2-chloro-N-(cyanomethyl)-5-fluoro-N-methylbenzenesulfonamide

2-chloro-N-(cyanomethyl)-5-fluoro-N-methylbenzenesulfonamide (PubChem CID 75483847) has the molecular formula C9H8ClFN2O2S and a molecular weight of 262.69 g/mol. Its IUPAC name is 2-chloro-N-(cyanomethyl)-5-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(cyanomethyl)-5-fluoro-N-methylbenzenesulfonamide
PubChem CID75483847
Molecular FormulaC9H8ClFN2O2S
Molecular Weight262.69 g/mol
Exact Mass262.00
IUPAC Name2-chloro-N-(cyanomethyl)-5-fluoro-N-methylbenzenesulfonamide
SMILESCN(CC#N)S(=O)(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C9H8ClFN2O2S/c1-13(5-4-12)16(14,15)9-6-7(11)2-3-8(9)10/h2-3,6H,5H2,1H3
InChIKeyVAWUMKZNXCIUIU-UHFFFAOYSA-N
XLogP1.62
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.69
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(cyanomethyl)-5-methoxy-N-methylbenzenesulfonamide
CID 75505544
2-chloro-N,N-diethyl-5-fluorobenzenesulfonamide
CID 115610807
2-(cyanomethyl)-5-fluoro-N,N-dimethylbenzenesulfonamide
CID 58126992
2-chloro-5-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 80704425
2-chloro-N-(2-chloroethyl)-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107493038
2-chloro-5-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107483813
1-[2-chloro-5-(trifluoromethyl)phenyl]-N-(cyanomethyl)-N-methylmethanesulfonamide
CID 15616020
2,5-dichloro-N-[(3,4-difluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 24679062
5-amino-2-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60892304
2-(chloromethyl)-N-ethyl-5-fluoro-N-methylbenzenesulfonamide
CID 102920020
2-bromo-N-(cyanomethyl)-5-(dimethylamino)-N-methylbenzenesulfonamide
CID 75473158
2-[(2,5-dichlorophenyl)sulfonyl-methylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 4816152

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(cyanomethyl)-5-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-(cyanomethyl)-5-fluoro-N-methylbenzenesulfonamide (CID 75483847) is 2-chloro-N-(cyanomethyl)-5-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(cyanomethyl)-5-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(cyanomethyl)-5-fluoro-N-methylbenzenesulfonamide is CN(CC#N)S(=O)(=O)c1cc(F)ccc1Cl.
What is the InChIKey of 2-chloro-N-(cyanomethyl)-5-fluoro-N-methylbenzenesulfonamide?
The InChIKey is VAWUMKZNXCIUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN2O2S/c1-13(5-4-12)16(14,15)9-6-7(11)2-3-8(9)10/h2-3,6H,5H2,1H3.
What are the key properties of 2-chloro-N-(cyanomethyl)-5-fluoro-N-methylbenzenesulfonamide?
2-chloro-N-(cyanomethyl)-5-fluoro-N-methylbenzenesulfonamide has a molecular weight of 262.69 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(cyanomethyl)-5-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 75483847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).