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

C26H30N4O7S — CID 11006065

IUPAC2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]anilino)ethyl]anilino]acetic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1
InChIInChI=1S/C26H30N4O7S/c27-38(36,37)20-11-9-19(10-12-20)13-14-28-25(33)17-29(21-5-1-3-7-23(21)31)15-16-30(18-26(34)35)22-6-2-4-8-24(22)32/h1-12,31-32H,13-18H2,(H,28,33)(H,34,35)(H2,27,36,37)
InChIKeyIIFORNBPWMQEGX-UHFFFAOYSA-N
MW542.61 g/mol
LogP1.50
Rot. Bonds13

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

2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]anilino)ethyl]anilino]acetic acid (PubChem CID 11006065) has the molecular formula C26H30N4O7S and a molecular weight of 542.61 g/mol. Its IUPAC name is 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]anilino)ethyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]anilino)ethyl]anilino]acetic acid
PubChem CID11006065
Molecular FormulaC26H30N4O7S
Molecular Weight542.61 g/mol
Exact Mass542.18
IUPAC Name2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]anilino)ethyl]anilino]acetic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1
InChIInChI=1S/C26H30N4O7S/c27-38(36,37)20-11-9-19(10-12-20)13-14-28-25(33)17-29(21-5-1-3-7-23(21)31)15-16-30(18-26(34)35)22-6-2-4-8-24(22)32/h1-12,31-32H,13-18H2,(H,28,33)(H,34,35)(H2,27,36,37)
InChIKeyIIFORNBPWMQEGX-UHFFFAOYSA-N
XLogP1.50
TPSA173.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 51.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-(2-Hydroxy-2-phenyl-ethyl)-2-[(toluene-4-sulfonyl)-p-tolyl-amino]-acetamide
CID 3112870
2-[N-(2-Methoxyphenyl)4-methylbenzenesulfonamido]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2288018
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(3-phenylpropyl)acetamide
CID 2439113
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)-[(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-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

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]anilino)ethyl]anilino]acetic acid?
The IUPAC name of 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]anilino)ethyl]anilino]acetic acid (CID 11006065) is 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]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)ethylamino]ethyl]anilino)ethyl]anilino]acetic acid?
The canonical SMILES for 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]anilino)ethyl]anilino]acetic acid is NS(=O)(=O)c1ccc(CCNC(=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)ethylamino]ethyl]anilino)ethyl]anilino]acetic acid?
The InChIKey is IIFORNBPWMQEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O7S/c27-38(36,37)20-11-9-19(10-12-20)13-14-28-25(33)17-29(21-5-1-3-7-23(21)31)15-16-30(18-26(34)35)22-6-2-4-8-24(22)32/h1-12,31-32H,13-18H2,(H,28,33)(H,34,35)(H2,27,36,37).
What are the key properties of 2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]anilino)ethyl]anilino]acetic acid?
2-[2-hydroxy-N-[2-(2-hydroxy-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]anilino)ethyl]anilino]acetic acid has a molecular weight of 542.61 g/mol, XLogP of 1.50, 13 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-[2-(4-sulfamoylphenyl)ethylamino]ethyl]anilino)ethyl]anilino]acetic acid is sourced from PubChem (CID 11006065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).