3-[(2-benzylphenyl)sulfamoyl]-4-chlorobenzoic acid

C20H16ClNO4S — CID 2478708

IUPAC3-[(2-benzylphenyl)sulfamoyl]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cc2ccccc2)c1
InChIInChI=1S/C20H16ClNO4S/c21-17-11-10-16(20(23)24)13-19(17)27(25,26)22-18-9-5-4-8-15(18)12-14-6-2-1-3-7-14/h1-11,13,22H,12H2,(H,23,24)
InChIKeyYMKNVBCIZLFSTD-UHFFFAOYSA-N
MW401.87 g/mol
LogP4.43
Rot. Bonds6

About 3-[(2-benzylphenyl)sulfamoyl]-4-chlorobenzoic acid

3-[(2-benzylphenyl)sulfamoyl]-4-chlorobenzoic acid (PubChem CID 2478708) has the molecular formula C20H16ClNO4S and a molecular weight of 401.87 g/mol. Its IUPAC name is 3-[(2-benzylphenyl)sulfamoyl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[(2-benzylphenyl)sulfamoyl]-4-chlorobenzoic acid
PubChem CID2478708
Molecular FormulaC20H16ClNO4S
Molecular Weight401.87 g/mol
Exact Mass401.05
IUPAC Name3-[(2-benzylphenyl)sulfamoyl]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cc2ccccc2)c1
InChIInChI=1S/C20H16ClNO4S/c21-17-11-10-16(20(23)24)13-19(17)27(25,26)22-18-9-5-4-8-15(18)12-14-6-2-1-3-7-14/h1-11,13,22H,12H2,(H,23,24)
InChIKeyYMKNVBCIZLFSTD-UHFFFAOYSA-N
XLogP4.43
TPSA83.47 Ų
H-Bond Donors2
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 ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzylphenyl)sulfamoyl]-4-chlorobenzoic acid?
The IUPAC name of 3-[(2-benzylphenyl)sulfamoyl]-4-chlorobenzoic acid (CID 2478708) is 3-[(2-benzylphenyl)sulfamoyl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[(2-benzylphenyl)sulfamoyl]-4-chlorobenzoic acid?
The canonical SMILES for 3-[(2-benzylphenyl)sulfamoyl]-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cc2ccccc2)c1.
What is the InChIKey of 3-[(2-benzylphenyl)sulfamoyl]-4-chlorobenzoic acid?
The InChIKey is YMKNVBCIZLFSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO4S/c21-17-11-10-16(20(23)24)13-19(17)27(25,26)22-18-9-5-4-8-15(18)12-14-6-2-1-3-7-14/h1-11,13,22H,12H2,(H,23,24).
What are the key properties of 3-[(2-benzylphenyl)sulfamoyl]-4-chlorobenzoic acid?
3-[(2-benzylphenyl)sulfamoyl]-4-chlorobenzoic acid has a molecular weight of 401.87 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzylphenyl)sulfamoyl]-4-chlorobenzoic acid is sourced from PubChem (CID 2478708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).