4-[(4-chlorophenyl)methyl-(2-phenylethyl)sulfamoyl]benzoic acid

C22H20ClNO4S — CID 1428955

IUPAC4-[(4-chlorophenyl)methyl-(2-phenylethyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H20ClNO4S/c23-20-10-6-18(7-11-20)16-24(15-14-17-4-2-1-3-5-17)29(27,28)21-12-8-19(9-13-21)22(25)26/h1-13H,14-16H2,(H,25,26)
InChIKeyHCXPSXRTCBLVAT-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.47
Rot. Bonds8

About 4-[(4-chlorophenyl)methyl-(2-phenylethyl)sulfamoyl]benzoic acid

4-[(4-chlorophenyl)methyl-(2-phenylethyl)sulfamoyl]benzoic acid (PubChem CID 1428955) has the molecular formula C22H20ClNO4S and a molecular weight of 429.93 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl-(2-phenylethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl-(2-phenylethyl)sulfamoyl]benzoic acid
PubChem CID1428955
Molecular FormulaC22H20ClNO4S
Molecular Weight429.93 g/mol
Exact Mass429.08
IUPAC Name4-[(4-chlorophenyl)methyl-(2-phenylethyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H20ClNO4S/c23-20-10-6-18(7-11-20)16-24(15-14-17-4-2-1-3-5-17)29(27,28)21-12-8-19(9-13-21)22(25)26/h1-13H,14-16H2,(H,25,26)
InChIKeyHCXPSXRTCBLVAT-UHFFFAOYSA-N
XLogP4.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl-(2-phenylethyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[(4-chlorophenyl)methyl-(2-phenylethyl)sulfamoyl]benzoic acid (CID 1428955) is 4-[(4-chlorophenyl)methyl-(2-phenylethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl-(2-phenylethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)methyl-(2-phenylethyl)sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl-(2-phenylethyl)sulfamoyl]benzoic acid?
The InChIKey is HCXPSXRTCBLVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4S/c23-20-10-6-18(7-11-20)16-24(15-14-17-4-2-1-3-5-17)29(27,28)21-12-8-19(9-13-21)22(25)26/h1-13H,14-16H2,(H,25,26).
What are the key properties of 4-[(4-chlorophenyl)methyl-(2-phenylethyl)sulfamoyl]benzoic acid?
4-[(4-chlorophenyl)methyl-(2-phenylethyl)sulfamoyl]benzoic acid has a molecular weight of 429.93 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl-(2-phenylethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 1428955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).