2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino)ethyl]anilino]acetic acid

C26H29N3O8S — CID 11082122

IUPAC2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino)ethyl]anilino]acetic acid
SMILESNS(=O)(=O)c1ccc(CCOC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1
InChIInChI=1S/C26H29N3O8S/c27-38(35,36)20-11-9-19(10-12-20)13-16-37-26(34)18-29(22-6-2-4-8-24(22)31)15-14-28(17-25(32)33)21-5-1-3-7-23(21)30/h1-12,30-31H,13-18H2,(H,32,33)(H2,27,35,36)
InChIKeyXTZXTLXIWFMTKQ-UHFFFAOYSA-N
MW543.60 g/mol
LogP1.93
Rot. Bonds13

About 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino)ethyl]anilino]acetic acid

2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino)ethyl]anilino]acetic acid (PubChem CID 11082122) has the molecular formula C26H29N3O8S and a molecular weight of 543.60 g/mol. Its IUPAC name is 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino)ethyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino)ethyl]anilino]acetic acid
PubChem CID11082122
Molecular FormulaC26H29N3O8S
Molecular Weight543.60 g/mol
Exact Mass543.17
IUPAC Name2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino)ethyl]anilino]acetic acid
SMILESNS(=O)(=O)c1ccc(CCOC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1
InChIInChI=1S/C26H29N3O8S/c27-38(35,36)20-11-9-19(10-12-20)13-16-37-26(34)18-29(22-6-2-4-8-24(22)31)15-14-28(17-25(32)33)21-5-1-3-7-23(21)30/h1-12,30-31H,13-18H2,(H,32,33)(H2,27,35,36)
InChIKeyXTZXTLXIWFMTKQ-UHFFFAOYSA-N
XLogP1.93
TPSA170.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino)ethyl]anilino]acetic acid with MolForge

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Related Compounds

{(2-Hydroxy-phenyl)-[2-((2-hydroxy-phenyl)-{[2-(4-sulfamoyl-phenyl)-ethylcarbamoyl]-methyl}-amino)-ethyl]-amino}-acetic acid
CID 11006065
[(2-Hydroxy-phenyl)-(2-{(2-hydroxy-phenyl)-[(4-sulfamoyl-benzylcarbamoyl)-methyl]-amino}-ethyl)-amino]-acetic acid
CID 11081987
((2-Hydroxy-phenyl)-{2-[(2-hydroxy-phenyl)-(4-sulfamoyl-benzyloxycarbonylmethyl)-amino]-ethyl}-amino)-acetic acid
CID 11092653
N-(2-ethoxyphenyl)-N-[(4-methylphenyl)sulfonyl]glycine
CID 846547
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2399256
2-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]phenol
CID 23792016
methyl 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612959
N-benzyl-N-(2-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 22345953
N-benzyl-N-(2-hydroxyphenyl)benzenesulfonamide
CID 22346075
Benzyl 2-(4-hydroxyanilino)acetate;4-methylbenzenesulfonic acid
CID 23093222
2-[N-(benzenesulfonyl)-2-phenylmethoxyanilino]acetic acid
CID 68842546
Methyl 2-[[4-[(2-hydroxyphenyl)-phenylsulfamoyl]benzoyl]-methylamino]acetate
CID 91181743

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino)ethyl]anilino]acetic acid?
The IUPAC name of 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino)ethyl]anilino]acetic acid (CID 11082122) is 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino)ethyl]anilino]acetic acid.
What is the SMILES notation for 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino)ethyl]anilino]acetic acid?
The canonical SMILES for 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino)ethyl]anilino]acetic acid is NS(=O)(=O)c1ccc(CCOC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1.
What is the InChIKey of 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino)ethyl]anilino]acetic acid?
The InChIKey is XTZXTLXIWFMTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O8S/c27-38(35,36)20-11-9-19(10-12-20)13-16-37-26(34)18-29(22-6-2-4-8-24(22)31)15-14-28(17-25(32)33)21-5-1-3-7-23(21)30/h1-12,30-31H,13-18H2,(H,32,33)(H2,27,35,36).
What are the key properties of 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino)ethyl]anilino]acetic acid?
2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino)ethyl]anilino]acetic acid has a molecular weight of 543.60 g/mol, XLogP of 1.93, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino)ethyl]anilino]acetic acid is sourced from PubChem (CID 11082122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).