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

C24H27N5O7S — CID 11071502

IUPAC2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)hydrazinyl]ethyl]anilino)ethyl]anilino]acetic acid
SMILESNS(=O)(=O)c1ccc(NNC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1
InChIInChI=1S/C24H27N5O7S/c25-37(35,36)18-11-9-17(10-12-18)26-27-23(32)15-28(19-5-1-3-7-21(19)30)13-14-29(16-24(33)34)20-6-2-4-8-22(20)31/h1-12,26,30-31H,13-16H2,(H,27,32)(H,33,34)(H2,25,35,36)
InChIKeyIFSANGCPVIKHCS-UHFFFAOYSA-N
MW529.58 g/mol
LogP1.29
Rot. Bonds12

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

2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)hydrazinyl]ethyl]anilino)ethyl]anilino]acetic acid (PubChem CID 11071502) has the molecular formula C24H27N5O7S and a molecular weight of 529.58 g/mol. Its IUPAC name is 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)hydrazinyl]ethyl]anilino)ethyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)hydrazinyl]ethyl]anilino)ethyl]anilino]acetic acid
PubChem CID11071502
Molecular FormulaC24H27N5O7S
Molecular Weight529.58 g/mol
Exact Mass529.16
IUPAC Name2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)hydrazinyl]ethyl]anilino)ethyl]anilino]acetic acid
SMILESNS(=O)(=O)c1ccc(NNC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1
InChIInChI=1S/C24H27N5O7S/c25-37(35,36)18-11-9-17(10-12-18)26-27-23(32)15-28(19-5-1-3-7-21(19)30)13-14-29(16-24(33)34)20-6-2-4-8-22(20)31/h1-12,26,30-31H,13-16H2,(H,27,32)(H,33,34)(H2,25,35,36)
InChIKeyIFSANGCPVIKHCS-UHFFFAOYSA-N
XLogP1.29
TPSA185.53 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.58
LogP ≤ 51.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(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-Hydroxy-phenyl)-(2-{(2-hydroxy-phenyl)-[(4-sulfamoyl-benzylcarbamoyl)-methyl]-amino}-ethyl)-amino]-acetic acid
CID 11081987
[(2-Hydroxy-phenyl)-(2-{(2-hydroxy-phenyl)-[(3-sulfamoyl-phenylcarbamoyl)-methyl]-amino}-ethyl)-amino]-acetic acid
CID 11103269
[{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
[(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
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 3985140
(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41184366

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)hydrazinyl]ethyl]anilino)ethyl]anilino]acetic acid?
The IUPAC name of 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)hydrazinyl]ethyl]anilino)ethyl]anilino]acetic acid (CID 11071502) is 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)hydrazinyl]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)hydrazinyl]ethyl]anilino)ethyl]anilino]acetic acid?
The canonical SMILES for 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)hydrazinyl]ethyl]anilino)ethyl]anilino]acetic acid is NS(=O)(=O)c1ccc(NNC(=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)hydrazinyl]ethyl]anilino)ethyl]anilino]acetic acid?
The InChIKey is IFSANGCPVIKHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O7S/c25-37(35,36)18-11-9-17(10-12-18)26-27-23(32)15-28(19-5-1-3-7-21(19)30)13-14-29(16-24(33)34)20-6-2-4-8-22(20)31/h1-12,26,30-31H,13-16H2,(H,27,32)(H,33,34)(H2,25,35,36).
What are the key properties of 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)hydrazinyl]ethyl]anilino)ethyl]anilino]acetic acid?
2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)hydrazinyl]ethyl]anilino)ethyl]anilino]acetic acid has a molecular weight of 529.58 g/mol, XLogP of 1.29, 12 rotatable bonds, 6 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)hydrazinyl]ethyl]anilino)ethyl]anilino]acetic acid is sourced from PubChem (CID 11071502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).