4-[benzyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoic acid

C22H21NO5S — CID 3170441

IUPAC4-[benzyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoic acid
SMILESCOc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H21NO5S/c1-28-20-11-7-18(8-12-20)16-23(15-17-5-3-2-4-6-17)29(26,27)21-13-9-19(10-14-21)22(24)25/h2-14H,15-16H2,1H3,(H,24,25)
InChIKeyMOCKCIARDSIELI-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.78
Rot. Bonds8

About 4-[benzyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoic acid

4-[benzyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoic acid (PubChem CID 3170441) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[benzyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[benzyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoic acid
PubChem CID3170441
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name4-[benzyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoic acid
SMILESCOc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H21NO5S/c1-28-20-11-7-18(8-12-20)16-23(15-17-5-3-2-4-6-17)29(26,27)21-13-9-19(10-14-21)22(24)25/h2-14H,15-16H2,1H3,(H,24,25)
InChIKeyMOCKCIARDSIELI-UHFFFAOYSA-N
XLogP3.78
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[benzyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoic acid (CID 3170441) is 4-[benzyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[benzyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[benzyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoic acid is COc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[benzyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoic acid?
The InChIKey is MOCKCIARDSIELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-28-20-11-7-18(8-12-20)16-23(15-17-5-3-2-4-6-17)29(26,27)21-13-9-19(10-14-21)22(24)25/h2-14H,15-16H2,1H3,(H,24,25).
What are the key properties of 4-[benzyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoic acid?
4-[benzyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoic acid has a molecular weight of 411.48 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 3170441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).