3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoic acid

C20H16ClNO4S — CID 2385977

IUPAC3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1
InChIInChI=1S/C20H16ClNO4S/c21-18-11-4-5-12-19(18)22(14-15-7-2-1-3-8-15)27(25,26)17-10-6-9-16(13-17)20(23)24/h1-13H,14H2,(H,23,24)
InChIKeyMXTUBBUJFYQJBL-UHFFFAOYSA-N
MW401.87 g/mol
LogP4.43
Rot. Bonds6

About 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoic acid

3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoic acid (PubChem CID 2385977) has the molecular formula C20H16ClNO4S and a molecular weight of 401.87 g/mol. Its IUPAC name is 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoic acid
PubChem CID2385977
Molecular FormulaC20H16ClNO4S
Molecular Weight401.87 g/mol
Exact Mass401.05
IUPAC Name3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1
InChIInChI=1S/C20H16ClNO4S/c21-18-11-4-5-12-19(18)22(14-15-7-2-1-3-8-15)27(25,26)17-10-6-9-16(13-17)20(23)24/h1-13H,14H2,(H,23,24)
InChIKeyMXTUBBUJFYQJBL-UHFFFAOYSA-N
XLogP4.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoic acid (CID 2385977) is 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1.
What is the InChIKey of 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoic acid?
The InChIKey is MXTUBBUJFYQJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO4S/c21-18-11-4-5-12-19(18)22(14-15-7-2-1-3-8-15)27(25,26)17-10-6-9-16(13-17)20(23)24/h1-13H,14H2,(H,23,24).
What are the key properties of 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoic acid?
3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoic acid has a molecular weight of 401.87 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 2385977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).