methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylamino]benzoate

C21H19NO6S — CID 71611200

IUPACmethyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2cccc(-c3ccccc3CO)c2)cc1O
InChIInChI=1S/C21H19NO6S/c1-28-21(25)19-10-9-16(12-20(19)24)22-29(26,27)17-7-4-6-14(11-17)18-8-3-2-5-15(18)13-23/h2-12,22-24H,13H2,1H3
InChIKeyXCBXQEKTZSUHGL-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.14
Rot. Bonds6

About methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylamino]benzoate

methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylamino]benzoate (PubChem CID 71611200) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylamino]benzoate
PubChem CID71611200
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Namemethyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2cccc(-c3ccccc3CO)c2)cc1O
InChIInChI=1S/C21H19NO6S/c1-28-21(25)19-10-9-16(12-20(19)24)22-29(26,27)17-7-4-6-14(11-17)18-8-3-2-5-15(18)13-23/h2-12,22-24H,13H2,1H3
InChIKeyXCBXQEKTZSUHGL-UHFFFAOYSA-N
XLogP3.14
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate
CID 148692278
2-hydroxy-4-[[3-[4-(methoxycarbonylamino)phenyl]phenyl]sulfonylamino]benzoic acid
CID 56596050
4-[[3-(3,4-dimethoxyphenyl)phenyl]sulfonylamino]-2-hydroxybenzoic acid
CID 56596202
2-hydroxy-4-[[3-(4-hydroxyphenyl)phenyl]sulfonylamino]benzoic acid
CID 56595847
methyl 3-[[3-(2-ethylphenyl)phenyl]sulfonylamino]thiophene-2-carboxylate
CID 67521124
3-(pyridin-3-ylamino)propyl 2-hydroxy-4-[[3-(2-hydroxy-5-methylphenyl)phenyl]sulfonylamino]benzoate
CID 123335047
methyl 2-hydroxy-4-[[3-(2-methylphenyl)phenyl]sulfanylamino]benzoate
CID 130370076
methyl 4-[3-[(3-acetylphenyl)sulfonylamino]propanoylamino]-2-hydroxybenzoate
CID 166332920
methyl 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-hydroxybenzoate
CID 71612164
2-[[3-(2-hydroxyphenyl)phenyl]sulfonylamino]benzoic acid
CID 162219143
methyl 2,5-dihydroxy-4-phenylbenzoate
CID 166444407
methyl 4-[[5-(benzamidomethyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoate
CID 71612287

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylamino]benzoate?
The IUPAC name of methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylamino]benzoate (CID 71611200) is methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylamino]benzoate?
The canonical SMILES for methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylamino]benzoate is COC(=O)c1ccc(NS(=O)(=O)c2cccc(-c3ccccc3CO)c2)cc1O.
What is the InChIKey of methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylamino]benzoate?
The InChIKey is XCBXQEKTZSUHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-28-21(25)19-10-9-16(12-20(19)24)22-29(26,27)17-7-4-6-14(11-17)18-8-3-2-5-15(18)13-23/h2-12,22-24H,13H2,1H3.
What are the key properties of methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylamino]benzoate?
methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylamino]benzoate has a molecular weight of 413.45 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 71611200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).