2-[N-[2-(N-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid

C24H26ClN5O9S2 — CID 11125027

IUPAC2-[N-[2-(N-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid
SMILESNS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1Cl
InChIInChI=1S/C24H26ClN5O9S2/c25-15-11-16(22(41(27,38)39)12-21(15)40(26,36)37)28-23(33)13-29(17-5-1-3-7-19(17)31)9-10-30(14-24(34)35)18-6-2-4-8-20(18)32/h1-8,11-12,31-32H,9-10,13-14H2,(H,28,33)(H,34,35)(H2,26,36,37)(H2,27,38,39)
InChIKeyFFKLAKSWWBJFAD-UHFFFAOYSA-N
MW628.09 g/mol
LogP1.08
Rot. Bonds12

About 2-[N-[2-(N-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid

2-[N-[2-(N-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid (PubChem CID 11125027) has the molecular formula C24H26ClN5O9S2 and a molecular weight of 628.09 g/mol. Its IUPAC name is 2-[N-[2-(N-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid.

Molecular Properties

Compound Name2-[N-[2-(N-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid
PubChem CID11125027
Molecular FormulaC24H26ClN5O9S2
Molecular Weight628.09 g/mol
Exact Mass627.09
IUPAC Name2-[N-[2-(N-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid
SMILESNS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1Cl
InChIInChI=1S/C24H26ClN5O9S2/c25-15-11-16(22(41(27,38)39)12-21(15)40(26,36)37)28-23(33)13-29(17-5-1-3-7-19(17)31)9-10-30(14-24(34)35)18-6-2-4-8-20(18)32/h1-8,11-12,31-32H,9-10,13-14H2,(H,28,33)(H,34,35)(H2,26,36,37)(H2,27,38,39)
InChIKeyFFKLAKSWWBJFAD-UHFFFAOYSA-N
XLogP1.08
TPSA233.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.09
LogP ≤ 51.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-[N-[2-(N-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
CID 4378126
[(2-Hydroxy-phenyl)-(2-{(2-hydroxy-phenyl)-[(2-sulfamoyl-phenylcarbamoyl)-methyl]-amino}-ethyl)-amino]-acetic acid
CID 10864178
[{2-[[(2,3-Dichloro-4,6-disulfamoyl-phenylcarbamoyl)-methyl]-(2-hydroxy-phenyl)-amino]-ethyl}-(2-hydroxy-phenyl)-amino]-acetic acid
CID 10876077
[(2-Hydroxy-phenyl)-(2-{(2-hydroxy-phenyl)-[(4-sulfamoyl-phenylcarbamoyl)-methyl]-amino}-ethyl)-amino]-acetic acid
CID 11071324
[{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
2-((5-Chloro-2-hydroxyphenyl)(methyl)amino)-N-(3-(N,N-dimethylsulfamoyl)phenyl)acetamide (7e)
CID 126962125
2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)-N-(5-chloro-2-hydroxyphenyl)propanamide
CID 22275637
(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)-N-(5-chloro-2-hydroxyphenyl)propanamide
CID 60044868
N~1~-(5-chloro-2-hydroxyphenyl)-N~2~-[(4-chlorophenyl)sulfonyl]-N~2~-methylglycinamide
CID 2204098
2-[N-[2-[N-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]acetic acid
CID 10985688

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(N-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid?
The IUPAC name of 2-[N-[2-(N-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid (CID 11125027) is 2-[N-[2-(N-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid.
What is the SMILES notation for 2-[N-[2-(N-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid?
The canonical SMILES for 2-[N-[2-(N-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid is NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1Cl.
What is the InChIKey of 2-[N-[2-(N-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid?
The InChIKey is FFKLAKSWWBJFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O9S2/c25-15-11-16(22(41(27,38)39)12-21(15)40(26,36)37)28-23(33)13-29(17-5-1-3-7-19(17)31)9-10-30(14-24(34)35)18-6-2-4-8-20(18)32/h1-8,11-12,31-32H,9-10,13-14H2,(H,28,33)(H,34,35)(H2,26,36,37)(H2,27,38,39).
What are the key properties of 2-[N-[2-(N-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid?
2-[N-[2-(N-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid has a molecular weight of 628.09 g/mol, XLogP of 1.08, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(N-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid is sourced from PubChem (CID 11125027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).