4-[[(4-hydroxyphenyl)sulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid

C22H21NO6S — CID 25207288

IUPAC4-[[(4-hydroxyphenyl)sulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid
SMILESCOc1cccc(CN(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(O)cc2)c1
InChIInChI=1S/C22H21NO6S/c1-29-20-4-2-3-17(13-20)15-23(14-16-5-7-18(8-6-16)22(25)26)30(27,28)21-11-9-19(24)10-12-21/h2-13,24H,14-15H2,1H3,(H,25,26)
InChIKeyLMGGVTVXSSGCMW-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.49
Rot. Bonds8

About 4-[[(4-hydroxyphenyl)sulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid

4-[[(4-hydroxyphenyl)sulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid (PubChem CID 25207288) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-[[(4-hydroxyphenyl)sulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-hydroxyphenyl)sulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid
PubChem CID25207288
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Name4-[[(4-hydroxyphenyl)sulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid
SMILESCOc1cccc(CN(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(O)cc2)c1
InChIInChI=1S/C22H21NO6S/c1-29-20-4-2-3-17(13-20)15-23(14-16-5-7-18(8-6-16)22(25)26)30(27,28)21-11-9-19(24)10-12-21/h2-13,24H,14-15H2,1H3,(H,25,26)
InChIKeyLMGGVTVXSSGCMW-UHFFFAOYSA-N
XLogP3.49
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[Benzyl(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 2387099
4-(N-benzyl-N-(4-methoxybenzyl)sulfamoyl)benzoic acid
CID 3170441
4-({[(4-Methoxyphenyl)sulfonyl]amino}methyl)benzoic acid
CID 3244452
3-methoxy-N-[[4-[(p-tolylsulfonylamino)methyl]phenyl]methyl]benzamide
CID 130431443
4-[[[2-(Hydroxyamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid
CID 137651329
4-Methoxy-3-[2-phenylethyl-(phenylmethyl)sulfamoyl]benzoic acid
CID 2386022
N-[(3-methoxyphenyl)methyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 4108076
ethyl (2S,6S)-6-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610131
(2S,6S)-6-(4-fluorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102627
(2S,6R)-6-(2-fluorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102729
(2S,6S)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102777
(2S,6S)-2-(3-methoxyphenyl)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 44263539

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-hydroxyphenyl)sulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-hydroxyphenyl)sulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid (CID 25207288) is 4-[[(4-hydroxyphenyl)sulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-hydroxyphenyl)sulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-hydroxyphenyl)sulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid is COc1cccc(CN(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(O)cc2)c1.
What is the InChIKey of 4-[[(4-hydroxyphenyl)sulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid?
The InChIKey is LMGGVTVXSSGCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-29-20-4-2-3-17(13-20)15-23(14-16-5-7-18(8-6-16)22(25)26)30(27,28)21-11-9-19(24)10-12-21/h2-13,24H,14-15H2,1H3,(H,25,26).
What are the key properties of 4-[[(4-hydroxyphenyl)sulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid?
4-[[(4-hydroxyphenyl)sulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid has a molecular weight of 427.48 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-hydroxyphenyl)sulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 25207288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).