2-[N-[2-(N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid

C24H25Cl2N5O9S2 — CID 10876077

IUPAC2-[N-[2-(N-[2-(2,3-dichloro-4,6-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)c(Cl)c1Cl
InChIInChI=1S/C24H25Cl2N5O9S2/c25-22-18(41(27,37)38)11-19(42(28,39)40)24(23(22)26)29-20(34)12-30(14-5-1-3-7-16(14)32)9-10-31(13-21(35)36)15-6-2-4-8-17(15)33/h1-8,11,32-33H,9-10,12-13H2,(H,29,34)(H,35,36)(H2,27,37,38)(H2,28,39,40)
InChIKeyHQJNWEMVURWPIB-UHFFFAOYSA-N
MW662.53 g/mol
LogP1.74
Rot. Bonds12

About 2-[N-[2-(N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid

2-[N-[2-(N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid (PubChem CID 10876077) has the molecular formula C24H25Cl2N5O9S2 and a molecular weight of 662.53 g/mol. Its IUPAC name is 2-[N-[2-(N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid.

Molecular Properties

Compound Name2-[N-[2-(N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid
PubChem CID10876077
Molecular FormulaC24H25Cl2N5O9S2
Molecular Weight662.53 g/mol
Exact Mass661.05
IUPAC Name2-[N-[2-(N-[2-(2,3-dichloro-4,6-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)c(Cl)c1Cl
InChIInChI=1S/C24H25Cl2N5O9S2/c25-22-18(41(27,37)38)11-19(42(28,39)40)24(23(22)26)29-20(34)12-30(14-5-1-3-7-16(14)32)9-10-31(13-21(35)36)15-6-2-4-8-17(15)33/h1-8,11,32-33H,9-10,12-13H2,(H,29,34)(H,35,36)(H2,27,37,38)(H2,28,39,40)
InChIKeyHQJNWEMVURWPIB-UHFFFAOYSA-N
XLogP1.74
TPSA233.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.53
LogP ≤ 51.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-[N-[2-(N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[{2-[[(5-Chloro-2,4-disulfamoyl-phenylcarbamoyl)-methyl]-(2-hydroxy-phenyl)-amino]-ethyl}-(2-hydroxy-phenyl)-amino]-acetic acid
CID 11125027
[{2-[[(2-Chloro-4-sulfamoyl-phenylcarbamoyl)-methyl]-(2-hydroxy-phenyl)-amino]-ethyl}-(2-hydroxy-phenyl)-amino]-acetic acid
CID 11813616
2-[N-[2-[N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]acetic acid
CID 11125770

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid?
The IUPAC name of 2-[N-[2-(N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid (CID 10876077) is 2-[N-[2-(N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid.
What is the SMILES notation for 2-[N-[2-(N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid?
The canonical SMILES for 2-[N-[2-(N-[2-(2,3-dichloro-4,6-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)c(Cl)c1Cl.
What is the InChIKey of 2-[N-[2-(N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid?
The InChIKey is HQJNWEMVURWPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O9S2/c25-22-18(41(27,37)38)11-19(42(28,39)40)24(23(22)26)29-20(34)12-30(14-5-1-3-7-16(14)32)9-10-31(13-21(35)36)15-6-2-4-8-17(15)33/h1-8,11,32-33H,9-10,12-13H2,(H,29,34)(H,35,36)(H2,27,37,38)(H2,28,39,40).
What are the key properties of 2-[N-[2-(N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid?
2-[N-[2-(N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid has a molecular weight of 662.53 g/mol, XLogP of 1.74, 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-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-hydroxyanilino)ethyl]-2-hydroxyanilino]acetic acid is sourced from PubChem (CID 10876077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).