4-[benzyl-[(3,4-dimethoxyphenyl)methyl]sulfamoyl]benzoic acid

C23H23NO6S — CID 25207451

IUPAC4-[benzyl-[(3,4-dimethoxyphenyl)methyl]sulfamoyl]benzoic acid
SMILESCOc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C23H23NO6S/c1-29-21-13-8-18(14-22(21)30-2)16-24(15-17-6-4-3-5-7-17)31(27,28)20-11-9-19(10-12-20)23(25)26/h3-14H,15-16H2,1-2H3,(H,25,26)
InChIKeyJYCCWYMRUFKVEH-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.79
Rot. Bonds9

About 4-[benzyl-[(3,4-dimethoxyphenyl)methyl]sulfamoyl]benzoic acid

4-[benzyl-[(3,4-dimethoxyphenyl)methyl]sulfamoyl]benzoic acid (PubChem CID 25207451) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-[benzyl-[(3,4-dimethoxyphenyl)methyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[benzyl-[(3,4-dimethoxyphenyl)methyl]sulfamoyl]benzoic acid
PubChem CID25207451
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Name4-[benzyl-[(3,4-dimethoxyphenyl)methyl]sulfamoyl]benzoic acid
SMILESCOc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C23H23NO6S/c1-29-21-13-8-18(14-22(21)30-2)16-24(15-17-6-4-3-5-7-17)31(27,28)20-11-9-19(10-12-20)23(25)26/h3-14H,15-16H2,1-2H3,(H,25,26)
InChIKeyJYCCWYMRUFKVEH-UHFFFAOYSA-N
XLogP3.79
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-Sulfamoylbenzamide
CID 21806575
4-[(6,7-Dimethoxy-3,4-Dihydro-1h-Isoquinolin-2-Yl)carbonyl]benzenesulfonamide
CID 122189301
3-({[2-(3,4-Dimethoxyphenyl)ethyl]amino}sulfonyl)benzoic acid
CID 1263683
3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl]benzoic acid
CID 3292097
4-(N-benzyl-N-(4-methoxybenzyl)sulfamoyl)benzoic acid
CID 3170441
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71449440
4-({[(4-tert-butylphenyl)sulfonyl]amino}methyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 1179288
4-[2-(3,4-Dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 1428959
4-Methoxy-3-[2-phenylethyl-(phenylmethyl)sulfamoyl]benzoic acid
CID 2386022
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-{[(phenylsulfonyl)amino]methyl}benzamide
CID 12005310
(2S,6S)-6-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656084
3-(benzylsulfamoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide
CID 24818001

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[(3,4-dimethoxyphenyl)methyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[benzyl-[(3,4-dimethoxyphenyl)methyl]sulfamoyl]benzoic acid (CID 25207451) is 4-[benzyl-[(3,4-dimethoxyphenyl)methyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[benzyl-[(3,4-dimethoxyphenyl)methyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[benzyl-[(3,4-dimethoxyphenyl)methyl]sulfamoyl]benzoic acid is COc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[benzyl-[(3,4-dimethoxyphenyl)methyl]sulfamoyl]benzoic acid?
The InChIKey is JYCCWYMRUFKVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-29-21-13-8-18(14-22(21)30-2)16-24(15-17-6-4-3-5-7-17)31(27,28)20-11-9-19(10-12-20)23(25)26/h3-14H,15-16H2,1-2H3,(H,25,26).
What are the key properties of 4-[benzyl-[(3,4-dimethoxyphenyl)methyl]sulfamoyl]benzoic acid?
4-[benzyl-[(3,4-dimethoxyphenyl)methyl]sulfamoyl]benzoic acid has a molecular weight of 441.51 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[(3,4-dimethoxyphenyl)methyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 25207451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).