2-[4-[[5-chloro-4-[3-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-hydroxybenzoyl]oxy-4-[[5-chloro-4-(4-hydroxyphenyl)thiophen-2-yl]sulfonylamino]benzoic acid

C35H24Cl2N2O11S4 — CID 123739159

IUPAC2-[4-[[5-chloro-4-[3-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-hydroxybenzoyl]oxy-4-[[5-chloro-4-(4-hydroxyphenyl)thiophen-2-yl]sulfonylamino]benzoic acid
SMILESO=C(Oc1cc(NS(=O)(=O)c2cc(-c3ccc(O)cc3)c(Cl)s2)ccc1C(=O)O)c1ccc(NS(=O)(=O)c2cc(-c3cccc(CO)c3)c(Cl)s2)cc1O
InChIInChI=1S/C35H24Cl2N2O11S4/c36-32-26(19-4-8-23(41)9-5-19)15-30(51-32)54(48,49)39-22-7-11-25(34(43)44)29(14-22)50-35(45)24-10-6-21(13-28(24)42)38-53(46,47)31-16-27(33(37)52-31)20-3-1-2-18(12-20)17-40/h1-16,38-42H,17H2,(H,43,44)
InChIKeyXKNPBOIODHTREF-UHFFFAOYSA-N
MW847.75 g/mol
LogP7.87
Rot. Bonds12

About 2-[4-[[5-chloro-4-[3-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-hydroxybenzoyl]oxy-4-[[5-chloro-4-(4-hydroxyphenyl)thiophen-2-yl]sulfonylamino]benzoic acid

2-[4-[[5-chloro-4-[3-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-hydroxybenzoyl]oxy-4-[[5-chloro-4-(4-hydroxyphenyl)thiophen-2-yl]sulfonylamino]benzoic acid (PubChem CID 123739159) has the molecular formula C35H24Cl2N2O11S4 and a molecular weight of 847.75 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-[3-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-hydroxybenzoyl]oxy-4-[[5-chloro-4-(4-hydroxyphenyl)thiophen-2-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-[3-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-hydroxybenzoyl]oxy-4-[[5-chloro-4-(4-hydroxyphenyl)thiophen-2-yl]sulfonylamino]benzoic acid
PubChem CID123739159
Molecular FormulaC35H24Cl2N2O11S4
Molecular Weight847.75 g/mol
Exact Mass845.96
IUPAC Name2-[4-[[5-chloro-4-[3-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-hydroxybenzoyl]oxy-4-[[5-chloro-4-(4-hydroxyphenyl)thiophen-2-yl]sulfonylamino]benzoic acid
SMILESO=C(Oc1cc(NS(=O)(=O)c2cc(-c3ccc(O)cc3)c(Cl)s2)ccc1C(=O)O)c1ccc(NS(=O)(=O)c2cc(-c3cccc(CO)c3)c(Cl)s2)cc1O
InChIInChI=1S/C35H24Cl2N2O11S4/c36-32-26(19-4-8-23(41)9-5-19)15-30(51-32)54(48,49)39-22-7-11-25(34(43)44)29(14-22)50-35(45)24-10-6-21(13-28(24)42)38-53(46,47)31-16-27(33(37)52-31)20-3-1-2-18(12-20)17-40/h1-16,38-42H,17H2,(H,43,44)
InChIKeyXKNPBOIODHTREF-UHFFFAOYSA-N
XLogP7.87
TPSA216.63 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500847.75
LogP ≤ 57.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[4-[[5-chloro-4-[3-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-hydroxybenzoyl]oxy-4-[[5-chloro-4-(4-hydroxyphenyl)thiophen-2-yl]sulfonylamino]benzoic acid with MolForge

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Related Compounds

4-[[5-chloro-4-(3-fluoro-4-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid
CID 56595950
4-[[5-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid
CID 56595949
2-hydroxy-4-[[3-(4-hydroxyphenyl)phenyl]sulfonylamino]benzoic acid
CID 56595847
3-hydroxypropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate
CID 71610810
methyl 4-[[4-(3-aminophenyl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
CID 158738067
2-[4-(benzylsulfonylamino)-2-hydroxybenzoyl]oxy-4-[(2-cyanophenyl)methylsulfonylamino]benzoic acid
CID 123377503
methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylamino]benzoate
CID 71611200
2-(2,4-dihydroxybenzoyl)oxy-4-hydroxybenzoic acid
CID 54530363
4-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-2-methylbenzoic acid
CID 103099684
3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate
CID 71610538
[2-oxo-2-(4-phenylphenyl)ethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate
CID 25042549
4-[[3-(3,4-dimethoxyphenyl)phenyl]sulfonylamino]-2-hydroxybenzoic acid
CID 56596202

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-4-[3-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-hydroxybenzoyl]oxy-4-[[5-chloro-4-(4-hydroxyphenyl)thiophen-2-yl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[4-[[5-chloro-4-[3-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-hydroxybenzoyl]oxy-4-[[5-chloro-4-(4-hydroxyphenyl)thiophen-2-yl]sulfonylamino]benzoic acid (CID 123739159) is 2-[4-[[5-chloro-4-[3-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-hydroxybenzoyl]oxy-4-[[5-chloro-4-(4-hydroxyphenyl)thiophen-2-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[4-[[5-chloro-4-[3-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-hydroxybenzoyl]oxy-4-[[5-chloro-4-(4-hydroxyphenyl)thiophen-2-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[4-[[5-chloro-4-[3-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-hydroxybenzoyl]oxy-4-[[5-chloro-4-(4-hydroxyphenyl)thiophen-2-yl]sulfonylamino]benzoic acid is O=C(Oc1cc(NS(=O)(=O)c2cc(-c3ccc(O)cc3)c(Cl)s2)ccc1C(=O)O)c1ccc(NS(=O)(=O)c2cc(-c3cccc(CO)c3)c(Cl)s2)cc1O.
What is the InChIKey of 2-[4-[[5-chloro-4-[3-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-hydroxybenzoyl]oxy-4-[[5-chloro-4-(4-hydroxyphenyl)thiophen-2-yl]sulfonylamino]benzoic acid?
The InChIKey is XKNPBOIODHTREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24Cl2N2O11S4/c36-32-26(19-4-8-23(41)9-5-19)15-30(51-32)54(48,49)39-22-7-11-25(34(43)44)29(14-22)50-35(45)24-10-6-21(13-28(24)42)38-53(46,47)31-16-27(33(37)52-31)20-3-1-2-18(12-20)17-40/h1-16,38-42H,17H2,(H,43,44).
What are the key properties of 2-[4-[[5-chloro-4-[3-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-hydroxybenzoyl]oxy-4-[[5-chloro-4-(4-hydroxyphenyl)thiophen-2-yl]sulfonylamino]benzoic acid?
2-[4-[[5-chloro-4-[3-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-hydroxybenzoyl]oxy-4-[[5-chloro-4-(4-hydroxyphenyl)thiophen-2-yl]sulfonylamino]benzoic acid has a molecular weight of 847.75 g/mol, XLogP of 7.87, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-4-[3-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-hydroxybenzoyl]oxy-4-[[5-chloro-4-(4-hydroxyphenyl)thiophen-2-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 123739159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).