4-[[benzenesulfonyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid

C22H21NO6S — CID 90697398

IUPAC4-[[benzenesulfonyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid
SMILESCOc1cc(CN(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)ccc1O
InChIInChI=1S/C22H21NO6S/c1-29-21-13-17(9-12-20(21)24)15-23(30(27,28)19-5-3-2-4-6-19)14-16-7-10-18(11-8-16)22(25)26/h2-13,24H,14-15H2,1H3,(H,25,26)
InChIKeyXSYITLSSVOYLTM-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.49
Rot. Bonds8

About 4-[[benzenesulfonyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid

4-[[benzenesulfonyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid (PubChem CID 90697398) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-[[benzenesulfonyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[benzenesulfonyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid
PubChem CID90697398
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Name4-[[benzenesulfonyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid
SMILESCOc1cc(CN(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)ccc1O
InChIInChI=1S/C22H21NO6S/c1-29-21-13-17(9-12-20(21)24)15-23(30(27,28)19-5-3-2-4-6-19)14-16-7-10-18(11-8-16)22(25)26/h2-13,24H,14-15H2,1H3,(H,25,26)
InChIKeyXSYITLSSVOYLTM-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

Analyze 4-[[benzenesulfonyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[benzenesulfonyl-[(2-fluorophenyl)methyl]amino]methyl]benzoic acid;4-[[benzenesulfonyl-[(2-methoxyphenyl)methyl]amino]methyl]benzoic acid;4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid;4-[[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid;4-[benzyl-[(4-hydroxyphenyl)methyl]sulfamoyl]benzoic acid
CID 157413254
4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
benzoic acid;4-hydroxy-3-methoxybenzoic acid
CID 159798679
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 141361157
4-[(3,4-difluorophenyl)methyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid
CID 25207453
4-[4-[[benzenesulfonyl(2-methylpropyl)amino]methyl]phenyl]benzoic acid
CID 157022700
(4-hydroxy-3-methoxyphenyl)methyl-phenoxycarbamic acid
CID 88959300
4-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 1428959
4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid
CID 100553237
4-[(N-benzylanilino)methyl]-2-methoxyphenol
CID 174576798
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
4-[benzyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 1169521

Frequently Asked Questions

What is the IUPAC name of 4-[[benzenesulfonyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[benzenesulfonyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid (CID 90697398) is 4-[[benzenesulfonyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[benzenesulfonyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[benzenesulfonyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid is COc1cc(CN(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)ccc1O.
What is the InChIKey of 4-[[benzenesulfonyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid?
The InChIKey is XSYITLSSVOYLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-29-21-13-17(9-12-20(21)24)15-23(30(27,28)19-5-3-2-4-6-19)14-16-7-10-18(11-8-16)22(25)26/h2-13,24H,14-15H2,1H3,(H,25,26).
What are the key properties of 4-[[benzenesulfonyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid?
4-[[benzenesulfonyl-[(4-hydroxy-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-[[benzenesulfonyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 90697398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).