2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-(3-sulfamoylanilino)ethyl]anilino)ethyl]anilino]acetic acid

C24H26N4O7S — CID 11103269

IUPAC2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-(3-sulfamoylanilino)ethyl]anilino)ethyl]anilino]acetic acid
SMILESNS(=O)(=O)c1cccc(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)c1
InChIInChI=1S/C24H26N4O7S/c25-36(34,35)18-7-5-6-17(14-18)26-23(31)15-27(19-8-1-3-10-21(19)29)12-13-28(16-24(32)33)20-9-2-4-11-22(20)30/h1-11,14,29-30H,12-13,15-16H2,(H,26,31)(H,32,33)(H2,25,34,35)
InChIKeyPYWOQRVTPOCTMU-UHFFFAOYSA-N
MW514.56 g/mol
LogP1.78
Rot. Bonds11

About 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-(3-sulfamoylanilino)ethyl]anilino)ethyl]anilino]acetic acid

2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-(3-sulfamoylanilino)ethyl]anilino)ethyl]anilino]acetic acid (PubChem CID 11103269) has the molecular formula C24H26N4O7S and a molecular weight of 514.56 g/mol. Its IUPAC name is 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-(3-sulfamoylanilino)ethyl]anilino)ethyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-(3-sulfamoylanilino)ethyl]anilino)ethyl]anilino]acetic acid
PubChem CID11103269
Molecular FormulaC24H26N4O7S
Molecular Weight514.56 g/mol
Exact Mass514.15
IUPAC Name2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-(3-sulfamoylanilino)ethyl]anilino)ethyl]anilino]acetic acid
SMILESNS(=O)(=O)c1cccc(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)c1
InChIInChI=1S/C24H26N4O7S/c25-36(34,35)18-7-5-6-17(14-18)26-23(31)15-27(19-8-1-3-10-21(19)29)12-13-28(16-24(32)33)20-9-2-4-11-22(20)30/h1-11,14,29-30H,12-13,15-16H2,(H,26,31)(H,32,33)(H2,25,34,35)
InChIKeyPYWOQRVTPOCTMU-UHFFFAOYSA-N
XLogP1.78
TPSA173.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-(3-sulfamoylanilino)ethyl]anilino)ethyl]anilino]acetic acid with MolForge

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Related Compounds

2-[4-(4-hydroxyphenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4965988
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 3484885
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
CID 4378126
N-[4-[(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)sulfamoyl]phenyl]acetamide
CID 4833255
[(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)-[(4-sulfamoyl-benzylcarbamoyl)-methyl]-amino}-ethyl)-amino]-acetic acid
CID 11081987
[{2-[[(2-Bromo-4-sulfamoyl-phenylcarbamoyl)-methyl]-(2-hydroxy-phenyl)-amino]-ethyl}-(2-hydroxy-phenyl)-amino]-acetic acid
CID 11114620
[{2-[[(2-Fluoro-4-sulfamoyl-phenylcarbamoyl)-methyl]-(2-hydroxy-phenyl)-amino]-ethyl}-(2-hydroxy-phenyl)-amino]-acetic acid
CID 11731156
[{2-[[(2-Chloro-4-sulfamoyl-phenylcarbamoyl)-methyl]-(2-hydroxy-phenyl)-amino]-ethyl}-(2-hydroxy-phenyl)-amino]-acetic acid
CID 11813616

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-(3-sulfamoylanilino)ethyl]anilino)ethyl]anilino]acetic acid?
The IUPAC name of 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-(3-sulfamoylanilino)ethyl]anilino)ethyl]anilino]acetic acid (CID 11103269) is 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-(3-sulfamoylanilino)ethyl]anilino)ethyl]anilino]acetic acid.
What is the SMILES notation for 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-(3-sulfamoylanilino)ethyl]anilino)ethyl]anilino]acetic acid?
The canonical SMILES for 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-(3-sulfamoylanilino)ethyl]anilino)ethyl]anilino]acetic acid is NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)c1.
What is the InChIKey of 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-(3-sulfamoylanilino)ethyl]anilino)ethyl]anilino]acetic acid?
The InChIKey is PYWOQRVTPOCTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O7S/c25-36(34,35)18-7-5-6-17(14-18)26-23(31)15-27(19-8-1-3-10-21(19)29)12-13-28(16-24(32)33)20-9-2-4-11-22(20)30/h1-11,14,29-30H,12-13,15-16H2,(H,26,31)(H,32,33)(H2,25,34,35).
What are the key properties of 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-(3-sulfamoylanilino)ethyl]anilino)ethyl]anilino]acetic acid?
2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-(3-sulfamoylanilino)ethyl]anilino)ethyl]anilino]acetic acid has a molecular weight of 514.56 g/mol, XLogP of 1.78, 11 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-(3-sulfamoylanilino)ethyl]anilino)ethyl]anilino]acetic acid is sourced from PubChem (CID 11103269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).