5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid

C20H15Cl2NO4S — CID 3739036

IUPAC5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C20H15Cl2NO4S/c21-15-6-8-16(9-7-15)23(13-14-4-2-1-3-5-14)28(26,27)17-10-11-19(22)18(12-17)20(24)25/h1-12H,13H2,(H,24,25)
InChIKeyFIGVHVKELRTVRV-UHFFFAOYSA-N
MW436.32 g/mol
LogP5.09
Rot. Bonds6

About 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid

5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid (PubChem CID 3739036) has the molecular formula C20H15Cl2NO4S and a molecular weight of 436.32 g/mol. Its IUPAC name is 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid
PubChem CID3739036
Molecular FormulaC20H15Cl2NO4S
Molecular Weight436.32 g/mol
Exact Mass435.01
IUPAC Name5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C20H15Cl2NO4S/c21-15-6-8-16(9-7-15)23(13-14-4-2-1-3-5-14)28(26,27)17-10-11-19(22)18(12-17)20(24)25/h1-12H,13H2,(H,24,25)
InChIKeyFIGVHVKELRTVRV-UHFFFAOYSA-N
XLogP5.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.32
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid?
The IUPAC name of 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid (CID 3739036) is 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid is O=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)ccc1Cl.
What is the InChIKey of 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid?
The InChIKey is FIGVHVKELRTVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2NO4S/c21-15-6-8-16(9-7-15)23(13-14-4-2-1-3-5-14)28(26,27)17-10-11-19(22)18(12-17)20(24)25/h1-12H,13H2,(H,24,25).
What are the key properties of 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid?
5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid has a molecular weight of 436.32 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl-(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid is sourced from PubChem (CID 3739036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).