2-chloro-N-(3-cyano-4-methylsulfonylphenyl)-4,5-difluorobenzamide

C15H9ClF2N2O3S — CID 2769249

IUPAC2-chloro-N-(3-cyano-4-methylsulfonylphenyl)-4,5-difluorobenzamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1C#N
InChIInChI=1S/C15H9ClF2N2O3S/c1-24(22,23)14-3-2-9(4-8(14)7-19)20-15(21)10-5-12(17)13(18)6-11(10)16/h2-6H,1H3,(H,20,21)
InChIKeyWFAPOTJTYJUSRH-UHFFFAOYSA-N
MW370.76 g/mol
LogP3.15
Rot. Bonds3

About 2-chloro-N-(3-cyano-4-methylsulfonylphenyl)-4,5-difluorobenzamide

2-chloro-N-(3-cyano-4-methylsulfonylphenyl)-4,5-difluorobenzamide (PubChem CID 2769249) has the molecular formula C15H9ClF2N2O3S and a molecular weight of 370.76 g/mol. Its IUPAC name is 2-chloro-N-(3-cyano-4-methylsulfonylphenyl)-4,5-difluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-cyano-4-methylsulfonylphenyl)-4,5-difluorobenzamide
PubChem CID2769249
Molecular FormulaC15H9ClF2N2O3S
Molecular Weight370.76 g/mol
Exact Mass370.00
IUPAC Name2-chloro-N-(3-cyano-4-methylsulfonylphenyl)-4,5-difluorobenzamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1C#N
InChIInChI=1S/C15H9ClF2N2O3S/c1-24(22,23)14-3-2-9(4-8(14)7-19)20-15(21)10-5-12(17)13(18)6-11(10)16/h2-6H,1H3,(H,20,21)
InChIKeyWFAPOTJTYJUSRH-UHFFFAOYSA-N
XLogP3.15
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.76
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-[3-cyano-4-(4-methylphenyl)sulfonylphenyl]benzamide
CID 2769219
4-chloro-N-(3-chloro-4-cyanophenyl)-3-methylsulfonylbenzamide
CID 26699911
N-(4-chloro-3-cyanophenyl)-2-fluoro-5-methylbenzamide
CID 62510457
2-chloro-N-[4-(dimethylcarbamoyl)phenyl]-4,5-difluorobenzamide
CID 8698727
5-chloro-N-(3-cyano-4-fluorophenyl)-2-(methylamino)pyridine-4-carboxamide
CID 114923271
2-chloro-N-[4-(dimethylamino)phenyl]-4,5-difluorobenzamide
CID 78776354
4-chloro-N-(3-cyano-4-fluorophenyl)-2-hydroxybenzamide
CID 62316486
2-chloro-4,5-difluoro-N-(4-fluoro-3-nitrophenyl)benzamide
CID 26696948
3-chloro-N-(3,4-dicyanophenyl)-2-fluorobenzamide
CID 103774874
2-chloro-N-(4-cyanophenyl)-5-methylsulfonylbenzamide
CID 26289868
2-chloro-N-[3-(dimethylsulfamoylamino)phenyl]-4,5-difluorobenzamide
CID 1250955
N-(3-chloro-4-isocyanophenyl)-5-cyano-2-methylsulfonylbenzamide
CID 176791300

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-cyano-4-methylsulfonylphenyl)-4,5-difluorobenzamide?
The IUPAC name of 2-chloro-N-(3-cyano-4-methylsulfonylphenyl)-4,5-difluorobenzamide (CID 2769249) is 2-chloro-N-(3-cyano-4-methylsulfonylphenyl)-4,5-difluorobenzamide.
What is the SMILES notation for 2-chloro-N-(3-cyano-4-methylsulfonylphenyl)-4,5-difluorobenzamide?
The canonical SMILES for 2-chloro-N-(3-cyano-4-methylsulfonylphenyl)-4,5-difluorobenzamide is CS(=O)(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1C#N.
What is the InChIKey of 2-chloro-N-(3-cyano-4-methylsulfonylphenyl)-4,5-difluorobenzamide?
The InChIKey is WFAPOTJTYJUSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF2N2O3S/c1-24(22,23)14-3-2-9(4-8(14)7-19)20-15(21)10-5-12(17)13(18)6-11(10)16/h2-6H,1H3,(H,20,21).
What are the key properties of 2-chloro-N-(3-cyano-4-methylsulfonylphenyl)-4,5-difluorobenzamide?
2-chloro-N-(3-cyano-4-methylsulfonylphenyl)-4,5-difluorobenzamide has a molecular weight of 370.76 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-cyano-4-methylsulfonylphenyl)-4,5-difluorobenzamide is sourced from PubChem (CID 2769249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).