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

C20H15Cl2NO4S — CID 3866743

IUPAC3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1
InChIInChI=1S/C20H15Cl2NO4S/c21-16-8-4-5-9-18(16)23(13-14-6-2-1-3-7-14)28(26,27)19-12-15(20(24)25)10-11-17(19)22/h1-12H,13H2,(H,24,25)
InChIKeyVWALOHMLLBRUSX-UHFFFAOYSA-N
MW436.32 g/mol
LogP5.09
Rot. Bonds6

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

3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid (PubChem CID 3866743) has the molecular formula C20H15Cl2NO4S and a molecular weight of 436.32 g/mol. Its IUPAC name is 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid
PubChem CID3866743
Molecular FormulaC20H15Cl2NO4S
Molecular Weight436.32 g/mol
Exact Mass435.01
IUPAC Name3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1
InChIInChI=1S/C20H15Cl2NO4S/c21-16-8-4-5-9-18(16)23(13-14-6-2-1-3-7-14)28(26,27)19-12-15(20(24)25)10-11-17(19)22/h1-12H,13H2,(H,24,25)
InChIKeyVWALOHMLLBRUSX-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 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid?
The IUPAC name of 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid (CID 3866743) is 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid?
The canonical SMILES for 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1.
What is the InChIKey of 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid?
The InChIKey is VWALOHMLLBRUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2NO4S/c21-16-8-4-5-9-18(16)23(13-14-6-2-1-3-7-14)28(26,27)19-12-15(20(24)25)10-11-17(19)22/h1-12H,13H2,(H,24,25).
What are the key properties of 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid?
3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-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 3-[benzyl-(2-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid is sourced from PubChem (CID 3866743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).