2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonylanilino]acetic acid

C24H24N2O10S2 — CID 122184660

IUPAC2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonylanilino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C24H24N2O10S2/c1-35-19-7-11-21(12-8-19)37(31,32)25(15-23(27)28)17-3-5-18(6-4-17)26(16-24(29)30)38(33,34)22-13-9-20(36-2)10-14-22/h3-14H,15-16H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyZAYWCPWPNQTOJO-UHFFFAOYSA-N
MW564.59 g/mol
LogP2.26
Rot. Bonds12

About 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonylanilino]acetic acid

2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonylanilino]acetic acid (PubChem CID 122184660) has the molecular formula C24H24N2O10S2 and a molecular weight of 564.59 g/mol. Its IUPAC name is 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonylanilino]acetic acid.

Molecular Properties

Compound Name2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonylanilino]acetic acid
PubChem CID122184660
Molecular FormulaC24H24N2O10S2
Molecular Weight564.59 g/mol
Exact Mass564.09
IUPAC Name2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonylanilino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C24H24N2O10S2/c1-35-19-7-11-21(12-8-19)37(31,32)25(15-23(27)28)17-3-5-18(6-4-17)26(16-24(29)30)38(33,34)22-13-9-20(36-2)10-14-22/h3-14H,15-16H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyZAYWCPWPNQTOJO-UHFFFAOYSA-N
XLogP2.26
TPSA167.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.59
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonylanilino]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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonylanilino]acetic acid?
The IUPAC name of 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonylanilino]acetic acid (CID 122184660) is 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonylanilino]acetic acid.
What is the SMILES notation for 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonylanilino]acetic acid?
The canonical SMILES for 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonylanilino]acetic acid is COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonylanilino]acetic acid?
The InChIKey is ZAYWCPWPNQTOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O10S2/c1-35-19-7-11-21(12-8-19)37(31,32)25(15-23(27)28)17-3-5-18(6-4-17)26(16-24(29)30)38(33,34)22-13-9-20(36-2)10-14-22/h3-14H,15-16H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonylanilino]acetic acid?
2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonylanilino]acetic acid has a molecular weight of 564.59 g/mol, XLogP of 2.26, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonylanilino]acetic acid is sourced from PubChem (CID 122184660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).