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

C25H27N3O8S — CID 11092653

IUPAC2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[(4-sulfamoylphenyl)methoxy]ethyl]anilino)ethyl]anilino]acetic acid
SMILESNS(=O)(=O)c1ccc(COC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1
InChIInChI=1S/C25H27N3O8S/c26-37(34,35)19-11-9-18(10-12-19)17-36-25(33)16-28(21-6-2-4-8-23(21)30)14-13-27(15-24(31)32)20-5-1-3-7-22(20)29/h1-12,29-30H,13-17H2,(H,31,32)(H2,26,34,35)
InChIKeyMAJMVYSDIAWAHK-UHFFFAOYSA-N
MW529.57 g/mol
LogP1.89
Rot. Bonds12

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

2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[(4-sulfamoylphenyl)methoxy]ethyl]anilino)ethyl]anilino]acetic acid (PubChem CID 11092653) has the molecular formula C25H27N3O8S and a molecular weight of 529.57 g/mol. Its IUPAC name is 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[(4-sulfamoylphenyl)methoxy]ethyl]anilino)ethyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[(4-sulfamoylphenyl)methoxy]ethyl]anilino)ethyl]anilino]acetic acid
PubChem CID11092653
Molecular FormulaC25H27N3O8S
Molecular Weight529.57 g/mol
Exact Mass529.15
IUPAC Name2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[(4-sulfamoylphenyl)methoxy]ethyl]anilino)ethyl]anilino]acetic acid
SMILESNS(=O)(=O)c1ccc(COC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1
InChIInChI=1S/C25H27N3O8S/c26-37(34,35)19-11-9-18(10-12-19)17-36-25(33)16-28(21-6-2-4-8-23(21)30)14-13-27(15-24(31)32)20-5-1-3-7-22(20)29/h1-12,29-30H,13-17H2,(H,31,32)(H2,26,34,35)
InChIKeyMAJMVYSDIAWAHK-UHFFFAOYSA-N
XLogP1.89
TPSA170.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[(4-sulfamoylphenyl)methoxy]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)-[2-(4-sulfamoyl-phenyl)-ethoxycarbonylmethyl]-amino}-ethyl)-amino]-acetic acid
CID 11082122
N-(2-ethoxyphenyl)-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1004335
N-(2-Ethoxyphenyl)-2-[N-(2-methoxyphenyl)4-methylbenzenesulfonamido]acetamide
CID 1318031
2-[N-(2-Methoxyphenyl)4-methylbenzenesulfonamido]-N-phenylacetamide
CID 1318518
N-(2-Methoxyphenyl)-N-[(4-methylphenyl)sulfonyl]glycine
CID 22193709
N-(2-ethoxyphenyl)-N-[(4-methylphenyl)sulfonyl]glycine
CID 846547
2-[(2-ethoxyphenyl)(phenylsulfonyl)amino]-N-methyl-N-benzylacetamide
CID 1363540
Ethyl 4-{2-[N-(2-methoxyphenyl)4-methylbenzenesulfonamido]acetyl}piperazine-1-carboxylate
CID 2913074
N-(2-methoxy-5-methylphenyl)-N-[(4-methylphenyl)sulfonyl]glycine
CID 846571
N-(2-methoxyphenyl)-4-methyl-N-[2-(morpholin-4-yl)-2-oxoethyl]benzenesulfonamide
CID 1163324

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[(4-sulfamoylphenyl)methoxy]ethyl]anilino)ethyl]anilino]acetic acid?
The IUPAC name of 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[(4-sulfamoylphenyl)methoxy]ethyl]anilino)ethyl]anilino]acetic acid (CID 11092653) is 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[(4-sulfamoylphenyl)methoxy]ethyl]anilino)ethyl]anilino]acetic acid.
What is the SMILES notation for 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[(4-sulfamoylphenyl)methoxy]ethyl]anilino)ethyl]anilino]acetic acid?
The canonical SMILES for 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[(4-sulfamoylphenyl)methoxy]ethyl]anilino)ethyl]anilino]acetic acid is NS(=O)(=O)c1ccc(COC(=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-[(4-sulfamoylphenyl)methoxy]ethyl]anilino)ethyl]anilino]acetic acid?
The InChIKey is MAJMVYSDIAWAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O8S/c26-37(34,35)19-11-9-18(10-12-19)17-36-25(33)16-28(21-6-2-4-8-23(21)30)14-13-27(15-24(31)32)20-5-1-3-7-22(20)29/h1-12,29-30H,13-17H2,(H,31,32)(H2,26,34,35).
What are the key properties of 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[(4-sulfamoylphenyl)methoxy]ethyl]anilino)ethyl]anilino]acetic acid?
2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[(4-sulfamoylphenyl)methoxy]ethyl]anilino)ethyl]anilino]acetic acid has a molecular weight of 529.57 g/mol, XLogP of 1.89, 12 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-[(4-sulfamoylphenyl)methoxy]ethyl]anilino)ethyl]anilino]acetic acid is sourced from PubChem (CID 11092653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).