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

C25H28N4O7S — CID 11081987

IUPAC2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]anilino)ethyl]anilino]acetic acid
SMILESNS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1
InChIInChI=1S/C25H28N4O7S/c26-37(35,36)19-11-9-18(10-12-19)15-27-24(32)16-28(20-5-1-3-7-22(20)30)13-14-29(17-25(33)34)21-6-2-4-8-23(21)31/h1-12,30-31H,13-17H2,(H,27,32)(H,33,34)(H2,26,35,36)
InChIKeyXYFWTHGIDPQNDX-UHFFFAOYSA-N
MW528.59 g/mol
LogP1.46
Rot. Bonds12

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

2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]anilino)ethyl]anilino]acetic acid (PubChem CID 11081987) has the molecular formula C25H28N4O7S and a molecular weight of 528.59 g/mol. Its IUPAC name is 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]anilino)ethyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]anilino)ethyl]anilino]acetic acid
PubChem CID11081987
Molecular FormulaC25H28N4O7S
Molecular Weight528.59 g/mol
Exact Mass528.17
IUPAC Name2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]anilino)ethyl]anilino]acetic acid
SMILESNS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1
InChIInChI=1S/C25H28N4O7S/c26-37(35,36)19-11-9-18(10-12-19)15-27-24(32)16-28(20-5-1-3-7-22(20)30)13-14-29(17-25(33)34)21-6-2-4-8-23(21)31/h1-12,30-31H,13-17H2,(H,27,32)(H,33,34)(H2,26,35,36)
InChIKeyXYFWTHGIDPQNDX-UHFFFAOYSA-N
XLogP1.46
TPSA173.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

2-[N-(2-Methoxyphenyl)4-methylbenzenesulfonamido]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2288018
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 3484885
[(2-Hydroxy-phenyl)-(2-{(2-hydroxy-phenyl)-[(2-sulfamoyl-phenylcarbamoyl)-methyl]-amino}-ethyl)-amino]-acetic acid
CID 10864178
{(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-phenylcarbamoyl)-methyl]-amino}-ethyl)-amino]-acetic acid
CID 11071324
2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)hydrazinyl]ethyl]anilino)ethyl]anilino]acetic acid
CID 11071502
[(2-Hydroxy-phenyl)-(2-{(2-hydroxy-phenyl)-[2-(4-sulfamoyl-phenyl)-ethoxycarbonylmethyl]-amino}-ethyl)-amino]-acetic acid
CID 11082122
((2-Hydroxy-phenyl)-{2-[(2-hydroxy-phenyl)-(4-sulfamoyl-benzyloxycarbonylmethyl)-amino]-ethyl}-amino)-acetic acid
CID 11092653
[(2-Hydroxy-phenyl)-(2-{(2-hydroxy-phenyl)-[(3-sulfamoyl-phenylcarbamoyl)-methyl]-amino}-ethyl)-amino]-acetic acid
CID 11103269
[{2-[[(2-Fluoro-4-sulfamoyl-phenylcarbamoyl)-methyl]-(2-hydroxy-phenyl)-amino]-ethyl}-(2-hydroxy-phenyl)-amino]-acetic acid
CID 11731156
[(2-Hydroxy-phenyl)-(2-{(2-hydroxy-phenyl)-[(2-iodo-4-sulfamoyl-phenylcarbamoyl)-methyl]-amino}-ethyl)-amino]-acetic acid
CID 11828379
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
CID 16329177

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]anilino)ethyl]anilino]acetic acid?
The IUPAC name of 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]anilino)ethyl]anilino]acetic acid (CID 11081987) is 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]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)methylamino]ethyl]anilino)ethyl]anilino]acetic acid?
The canonical SMILES for 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]anilino)ethyl]anilino]acetic acid is NS(=O)(=O)c1ccc(CNC(=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)methylamino]ethyl]anilino)ethyl]anilino]acetic acid?
The InChIKey is XYFWTHGIDPQNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O7S/c26-37(35,36)19-11-9-18(10-12-19)15-27-24(32)16-28(20-5-1-3-7-22(20)30)13-14-29(17-25(33)34)21-6-2-4-8-23(21)31/h1-12,30-31H,13-17H2,(H,27,32)(H,33,34)(H2,26,35,36).
What are the key properties of 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]anilino)ethyl]anilino]acetic acid?
2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]anilino)ethyl]anilino]acetic acid has a molecular weight of 528.59 g/mol, XLogP of 1.46, 12 rotatable bonds, 5 hydrogen bond donors, and 8 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)methylamino]ethyl]anilino)ethyl]anilino]acetic acid is sourced from PubChem (CID 11081987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).