4-chloro-3-[(3,4-difluorophenyl)-methylsulfamoyl]benzoic acid

C14H10ClF2NO4S — CID 56798873

IUPAC4-chloro-3-[(3,4-difluorophenyl)-methylsulfamoyl]benzoic acid
SMILESCN(c1ccc(F)c(F)c1)S(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H10ClF2NO4S/c1-18(9-3-5-11(16)12(17)7-9)23(21,22)13-6-8(14(19)20)2-4-10(13)15/h2-7H,1H3,(H,19,20)
InChIKeyKHGXYMMFBYKAEX-UHFFFAOYSA-N
MW361.75 g/mol
LogP3.14
Rot. Bonds4

About 4-chloro-3-[(3,4-difluorophenyl)-methylsulfamoyl]benzoic acid

4-chloro-3-[(3,4-difluorophenyl)-methylsulfamoyl]benzoic acid (PubChem CID 56798873) has the molecular formula C14H10ClF2NO4S and a molecular weight of 361.75 g/mol. Its IUPAC name is 4-chloro-3-[(3,4-difluorophenyl)-methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(3,4-difluorophenyl)-methylsulfamoyl]benzoic acid
PubChem CID56798873
Molecular FormulaC14H10ClF2NO4S
Molecular Weight361.75 g/mol
Exact Mass361.00
IUPAC Name4-chloro-3-[(3,4-difluorophenyl)-methylsulfamoyl]benzoic acid
SMILESCN(c1ccc(F)c(F)c1)S(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H10ClF2NO4S/c1-18(9-3-5-11(16)12(17)7-9)23(21,22)13-6-8(14(19)20)2-4-10(13)15/h2-7H,1H3,(H,19,20)
InChIKeyKHGXYMMFBYKAEX-UHFFFAOYSA-N
XLogP3.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.75
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3,4-difluorophenyl)-methylsulfamoyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(3,4-difluorophenyl)-methylsulfamoyl]benzoic acid (CID 56798873) is 4-chloro-3-[(3,4-difluorophenyl)-methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(3,4-difluorophenyl)-methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(3,4-difluorophenyl)-methylsulfamoyl]benzoic acid is CN(c1ccc(F)c(F)c1)S(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(3,4-difluorophenyl)-methylsulfamoyl]benzoic acid?
The InChIKey is KHGXYMMFBYKAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2NO4S/c1-18(9-3-5-11(16)12(17)7-9)23(21,22)13-6-8(14(19)20)2-4-10(13)15/h2-7H,1H3,(H,19,20).
What are the key properties of 4-chloro-3-[(3,4-difluorophenyl)-methylsulfamoyl]benzoic acid?
4-chloro-3-[(3,4-difluorophenyl)-methylsulfamoyl]benzoic acid has a molecular weight of 361.75 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3,4-difluorophenyl)-methylsulfamoyl]benzoic acid is sourced from PubChem (CID 56798873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).