5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid

C20H16N2O10S2 — CID 25046771

IUPAC5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(O)c(C(=O)O)c3)cc2)ccc1O
InChIInChI=1S/C20H16N2O10S2/c23-17-7-5-13(9-15(17)19(25)26)33(29,30)21-11-1-2-12(4-3-11)22-34(31,32)14-6-8-18(24)16(10-14)20(27)28/h1-10,21-24H,(H,25,26)(H,27,28)
InChIKeyYKWWWVVMODZSRP-UHFFFAOYSA-N
MW508.49 g/mol
LogP2.10
Rot. Bonds8

About 5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid

5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid (PubChem CID 25046771) has the molecular formula C20H16N2O10S2 and a molecular weight of 508.49 g/mol. Its IUPAC name is 5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
PubChem CID25046771
Molecular FormulaC20H16N2O10S2
Molecular Weight508.49 g/mol
Exact Mass508.02
IUPAC Name5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(O)c(C(=O)O)c3)cc2)ccc1O
InChIInChI=1S/C20H16N2O10S2/c23-17-7-5-13(9-15(17)19(25)26)33(29,30)21-11-1-2-12(4-3-11)22-34(31,32)14-6-8-18(24)16(10-14)20(27)28/h1-10,21-24H,(H,25,26)(H,27,28)
InChIKeyYKWWWVVMODZSRP-UHFFFAOYSA-N
XLogP2.10
TPSA207.40 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.49
LogP ≤ 52.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_D(2)', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 2133740
2-hydroxy-5-[[4-(2-phenylethyl)phenyl]sulfamoyl]benzoic acid
CID 72695676
5-[(4-butylphenyl)sulfamoyl]-2-hydroxybenzoic acid
CID 2133735
5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid
CID 170854611
5-[(4-ethoxycarbonylphenyl)sulfamoyl]-2-hydroxybenzoic acid
CID 25037422
2-carboxy-4-[(4-hydroxyphenyl)sulfamoyl]phenolate
CID 54677693
5-[[4-(benzenesulfonamido)phenyl]sulfamoyl]-2-hydroxybenzamide
CID 130406207
5-[[4-(1-cyclohexylethyl)phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 118202362
2-hydroxy-5-[(E)-2-[4-(phenylsulfamoyl)phenyl]ethenyl]benzoic acid
CID 166033666
2-hydroxy-5-(2-methylpropylsulfamoyl)benzoic acid
CID 14490063
2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid
CID 5035463
2-amino-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 134108932

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid (CID 25046771) is 5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid is O=C(O)c1cc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(O)c(C(=O)O)c3)cc2)ccc1O.
What is the InChIKey of 5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is YKWWWVVMODZSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O10S2/c23-17-7-5-13(9-15(17)19(25)26)33(29,30)21-11-1-2-12(4-3-11)22-34(31,32)14-6-8-18(24)16(10-14)20(27)28/h1-10,21-24H,(H,25,26)(H,27,28).
What are the key properties of 5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid?
5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 508.49 g/mol, XLogP of 2.10, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 25046771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).