3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoate

C15H12ClFNO4S- — CID 9238951

IUPAC3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoate
SMILESCc1cc(C(=O)[O-])cc(S(=O)(=O)Nc2cc(Cl)ccc2F)c1C
InChIInChI=1S/C15H13ClFNO4S/c1-8-5-10(15(19)20)6-14(9(8)2)23(21,22)18-13-7-11(16)3-4-12(13)17/h3-7,18H,1-2H3,(H,19,20)/p-1
InChIKeyOYIXQCCVTMPTMY-UHFFFAOYSA-M
MW356.78 g/mol
LogP2.26
Rot. Bonds4

About 3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoate

3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoate (PubChem CID 9238951) has the molecular formula C15H12ClFNO4S- and a molecular weight of 356.78 g/mol. Its IUPAC name is 3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoate.

Molecular Properties

Compound Name3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoate
PubChem CID9238951
Molecular FormulaC15H12ClFNO4S-
Molecular Weight356.78 g/mol
Exact Mass356.02
IUPAC Name3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoate
SMILESCc1cc(C(=O)[O-])cc(S(=O)(=O)Nc2cc(Cl)ccc2F)c1C
InChIInChI=1S/C15H13ClFNO4S/c1-8-5-10(15(19)20)6-14(9(8)2)23(21,22)18-13-7-11(16)3-4-12(13)17/h3-7,18H,1-2H3,(H,19,20)/p-1
InChIKeyOYIXQCCVTMPTMY-UHFFFAOYSA-M
XLogP2.26
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.78
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 805440
3-amino-5-bromo-N-(5-chloro-2-fluorophenyl)-2-methylbenzenesulfonamide
CID 114378862
3-[(4-amino-3,5-dichlorophenyl)sulfamoyl]-4,5-dimethylbenzoate
CID 7504123
3-[(2,4-dimethoxyphenyl)sulfamoyl]-4,5-dimethylbenzoate
CID 9236181
N-(5-chloro-2-fluorophenyl)-2,5-difluorobenzenesulfonamide
CID 9238961
dimethyl 2-[(5-chloro-2-fluorophenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 4794038
3,4-dimethyl-5-[[2-(propylcarbamoyl)phenyl]sulfamoyl]benzoate
CID 7516664
3-[(5-chloro-2-morpholin-4-ylphenyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 4806611
N-(5-chloro-2-fluorophenyl)-2-hydroxybenzenesulfonamide
CID 81241185
N-(5-amino-2-fluorophenyl)-4-chloro-2-methylbenzenesulfonamide
CID 43604953
N-(5-amino-2-fluorophenyl)-5-chloro-2-methylbenzenesulfonamide
CID 43604944
methyl 3-[(2,5-dichlorophenyl)sulfamoyl]-4-fluorobenzoate
CID 95036267

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoate?
The IUPAC name of 3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoate (CID 9238951) is 3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoate.
What is the SMILES notation for 3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoate?
The canonical SMILES for 3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoate is Cc1cc(C(=O)[O-])cc(S(=O)(=O)Nc2cc(Cl)ccc2F)c1C.
What is the InChIKey of 3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoate?
The InChIKey is OYIXQCCVTMPTMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13ClFNO4S/c1-8-5-10(15(19)20)6-14(9(8)2)23(21,22)18-13-7-11(16)3-4-12(13)17/h3-7,18H,1-2H3,(H,19,20)/p-1.
What are the key properties of 3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoate?
3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoate has a molecular weight of 356.78 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoate is sourced from PubChem (CID 9238951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).