3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid

C20H15ClFNO4S — CID 3688235

IUPAC3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccc(F)cc2)c1
InChIInChI=1S/C20H15ClFNO4S/c21-18-11-6-15(20(24)25)12-19(18)28(26,27)23(13-14-4-2-1-3-5-14)17-9-7-16(22)8-10-17/h1-12H,13H2,(H,24,25)
InChIKeyQIXNMQSHWHXNNL-UHFFFAOYSA-N
MW419.86 g/mol
LogP4.57
Rot. Bonds6

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

3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid (PubChem CID 3688235) has the molecular formula C20H15ClFNO4S and a molecular weight of 419.86 g/mol. Its IUPAC name is 3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid
PubChem CID3688235
Molecular FormulaC20H15ClFNO4S
Molecular Weight419.86 g/mol
Exact Mass419.04
IUPAC Name3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccc(F)cc2)c1
InChIInChI=1S/C20H15ClFNO4S/c21-18-11-6-15(20(24)25)12-19(18)28(26,27)23(13-14-4-2-1-3-5-14)17-9-7-16(22)8-10-17/h1-12H,13H2,(H,24,25)
InChIKeyQIXNMQSHWHXNNL-UHFFFAOYSA-N
XLogP4.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid?
The IUPAC name of 3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid (CID 3688235) is 3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid?
The canonical SMILES for 3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid?
The InChIKey is QIXNMQSHWHXNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFNO4S/c21-18-11-6-15(20(24)25)12-19(18)28(26,27)23(13-14-4-2-1-3-5-14)17-9-7-16(22)8-10-17/h1-12H,13H2,(H,24,25).
What are the key properties of 3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid?
3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid has a molecular weight of 419.86 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid is sourced from PubChem (CID 3688235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).