4-chloro-3-[(4-sulfamoylphenyl)methylsulfamoyl]benzoic acid

C14H13ClN2O6S2 — CID 2440888

IUPAC4-chloro-3-[(4-sulfamoylphenyl)methylsulfamoyl]benzoic acid
SMILESNS(=O)(=O)c1ccc(CNS(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1
InChIInChI=1S/C14H13ClN2O6S2/c15-12-6-3-10(14(18)19)7-13(12)25(22,23)17-8-9-1-4-11(5-2-9)24(16,20)21/h1-7,17H,8H2,(H,18,19)(H2,16,20,21)
InChIKeyVFBBWVHYYRJPCK-UHFFFAOYSA-N
MW404.85 g/mol
LogP1.16
Rot. Bonds6

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

4-chloro-3-[(4-sulfamoylphenyl)methylsulfamoyl]benzoic acid (PubChem CID 2440888) has the molecular formula C14H13ClN2O6S2 and a molecular weight of 404.85 g/mol. Its IUPAC name is 4-chloro-3-[(4-sulfamoylphenyl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(4-sulfamoylphenyl)methylsulfamoyl]benzoic acid
PubChem CID2440888
Molecular FormulaC14H13ClN2O6S2
Molecular Weight404.85 g/mol
Exact Mass403.99
IUPAC Name4-chloro-3-[(4-sulfamoylphenyl)methylsulfamoyl]benzoic acid
SMILESNS(=O)(=O)c1ccc(CNS(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1
InChIInChI=1S/C14H13ClN2O6S2/c15-12-6-3-10(14(18)19)7-13(12)25(22,23)17-8-9-1-4-11(5-2-9)24(16,20)21/h1-7,17H,8H2,(H,18,19)(H2,16,20,21)
InChIKeyVFBBWVHYYRJPCK-UHFFFAOYSA-N
XLogP1.16
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-sulfamoylphenyl)methylsulfamoyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(4-sulfamoylphenyl)methylsulfamoyl]benzoic acid (CID 2440888) is 4-chloro-3-[(4-sulfamoylphenyl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(4-sulfamoylphenyl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(4-sulfamoylphenyl)methylsulfamoyl]benzoic acid is NS(=O)(=O)c1ccc(CNS(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1.
What is the InChIKey of 4-chloro-3-[(4-sulfamoylphenyl)methylsulfamoyl]benzoic acid?
The InChIKey is VFBBWVHYYRJPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O6S2/c15-12-6-3-10(14(18)19)7-13(12)25(22,23)17-8-9-1-4-11(5-2-9)24(16,20)21/h1-7,17H,8H2,(H,18,19)(H2,16,20,21).
What are the key properties of 4-chloro-3-[(4-sulfamoylphenyl)methylsulfamoyl]benzoic acid?
4-chloro-3-[(4-sulfamoylphenyl)methylsulfamoyl]benzoic acid has a molecular weight of 404.85 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-sulfamoylphenyl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 2440888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).