2-[N-[2-(N-[2-(2-bromo-4-sulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid

C24H25BrN4O7S — CID 11114620

IUPAC2-[N-[2-(N-[2-(2-bromo-4-sulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid
SMILESNS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)c(Br)c1
InChIInChI=1S/C24H25BrN4O7S/c25-17-13-16(37(26,35)36)9-10-18(17)27-23(32)14-28(19-5-1-3-7-21(19)30)11-12-29(15-24(33)34)20-6-2-4-8-22(20)31/h1-10,13,30-31H,11-12,14-15H2,(H,27,32)(H,33,34)(H2,26,35,36)
InChIKeyHHWWPSHUEGDXOG-UHFFFAOYSA-N
MW593.46 g/mol
LogP2.54
Rot. Bonds11

About 2-[N-[2-(N-[2-(2-bromo-4-sulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid

2-[N-[2-(N-[2-(2-bromo-4-sulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid (PubChem CID 11114620) has the molecular formula C24H25BrN4O7S and a molecular weight of 593.46 g/mol. Its IUPAC name is 2-[N-[2-(N-[2-(2-bromo-4-sulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid.

Molecular Properties

Compound Name2-[N-[2-(N-[2-(2-bromo-4-sulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid
PubChem CID11114620
Molecular FormulaC24H25BrN4O7S
Molecular Weight593.46 g/mol
Exact Mass592.06
IUPAC Name2-[N-[2-(N-[2-(2-bromo-4-sulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid
SMILESNS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)c(Br)c1
InChIInChI=1S/C24H25BrN4O7S/c25-17-13-16(37(26,35)36)9-10-18(17)27-23(32)14-28(19-5-1-3-7-21(19)30)11-12-29(15-24(33)34)20-6-2-4-8-22(20)31/h1-10,13,30-31H,11-12,14-15H2,(H,27,32)(H,33,34)(H2,26,35,36)
InChIKeyHHWWPSHUEGDXOG-UHFFFAOYSA-N
XLogP2.54
TPSA173.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.46
LogP ≤ 52.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[N-[2-(N-[2-(2-bromo-4-sulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid with MolForge

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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)-[(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)-[(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
4-bromo-N-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 24980944
2-(N-(3-bromophenyl)sulfonyl-4-fluoro-2-hydroxyanilino)acetic acid
CID 178980864
N-[4-(dimethylsulfamoyl)phenyl]-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
CID 2493545
N-[4-(dimethylsulfamoyl)phenyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2493544
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CID 3742049

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(N-[2-(2-bromo-4-sulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid?
The IUPAC name of 2-[N-[2-(N-[2-(2-bromo-4-sulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid (CID 11114620) is 2-[N-[2-(N-[2-(2-bromo-4-sulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid.
What is the SMILES notation for 2-[N-[2-(N-[2-(2-bromo-4-sulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid?
The canonical SMILES for 2-[N-[2-(N-[2-(2-bromo-4-sulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid is NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)c(Br)c1.
What is the InChIKey of 2-[N-[2-(N-[2-(2-bromo-4-sulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid?
The InChIKey is HHWWPSHUEGDXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O7S/c25-17-13-16(37(26,35)36)9-10-18(17)27-23(32)14-28(19-5-1-3-7-21(19)30)11-12-29(15-24(33)34)20-6-2-4-8-22(20)31/h1-10,13,30-31H,11-12,14-15H2,(H,27,32)(H,33,34)(H2,26,35,36).
What are the key properties of 2-[N-[2-(N-[2-(2-bromo-4-sulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid?
2-[N-[2-(N-[2-(2-bromo-4-sulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid has a molecular weight of 593.46 g/mol, XLogP of 2.54, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(N-[2-(2-bromo-4-sulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid is sourced from PubChem (CID 11114620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).