2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-methoxy-N-(4-methoxyphenyl)sulfonylanilino]acetic acid

C25H26N2O11S2 — CID 122184776

IUPAC2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-methoxy-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)c(OC)c2)cc1
InChIInChI=1S/C25H26N2O11S2/c1-36-18-5-9-20(10-6-18)39(32,33)26(15-24(28)29)17-4-13-22(23(14-17)38-3)27(16-25(30)31)40(34,35)21-11-7-19(37-2)8-12-21/h4-14H,15-16H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyPHZBSENPMPRYCX-UHFFFAOYSA-N
MW594.62 g/mol
LogP2.27
Rot. Bonds13

About 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-methoxy-N-(4-methoxyphenyl)sulfonylanilino]acetic acid

2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-methoxy-N-(4-methoxyphenyl)sulfonylanilino]acetic acid (PubChem CID 122184776) has the molecular formula C25H26N2O11S2 and a molecular weight of 594.62 g/mol. Its IUPAC name is 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-methoxy-N-(4-methoxyphenyl)sulfonylanilino]acetic acid.

Molecular Properties

Compound Name2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-methoxy-N-(4-methoxyphenyl)sulfonylanilino]acetic acid
PubChem CID122184776
Molecular FormulaC25H26N2O11S2
Molecular Weight594.62 g/mol
Exact Mass594.10
IUPAC Name2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-methoxy-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)c(OC)c2)cc1
InChIInChI=1S/C25H26N2O11S2/c1-36-18-5-9-20(10-6-18)39(32,33)26(15-24(28)29)17-4-13-22(23(14-17)38-3)27(16-25(30)31)40(34,35)21-11-7-19(37-2)8-12-21/h4-14H,15-16H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyPHZBSENPMPRYCX-UHFFFAOYSA-N
XLogP2.27
TPSA177.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.62
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-methoxy-N-(4-methoxyphenyl)sulfonylanilino]acetic acid with MolForge

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Related Compounds

Keap1-Nrf2-IN-9
CID 139582005
N-[(4-methoxyphenyl)sulfonyl]-N-phenylglycine
CID 362726
methyl 2-(N-(2,5-dimethoxyphenyl)-3,4-dimethoxyphenylsulfonamido)acetate
CID 661748
N-(2-ethoxyphenyl)-N-(phenylsulfonyl)glycine
CID 807924
N-[(4-ethoxyphenyl)sulfonyl]-N-phenylglycine
CID 1120944
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetic acid
CID 1129999
2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonylanilino]acetic acid
CID 122184660
Keap1-Nrf2-IN-7
CID 163409156
2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-[(4-methoxyphenyl)methoxy]-N-(4-methoxyphenyl)sulfonylanilino]acetic acid
CID 168269937
2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-[(4-methylphenyl)methoxy]anilino]acetic acid
CID 168270424
2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-propoxyanilino]acetic acid
CID 168272990
2-[4-[carboxymethyl-(4-phenylphenyl)sulfonylamino]-3-phenylmethoxy-N-(4-phenylphenyl)sulfonylanilino]acetic acid
CID 168274486

Frequently Asked Questions

What is the IUPAC name of 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-methoxy-N-(4-methoxyphenyl)sulfonylanilino]acetic acid?
The IUPAC name of 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-methoxy-N-(4-methoxyphenyl)sulfonylanilino]acetic acid (CID 122184776) is 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-methoxy-N-(4-methoxyphenyl)sulfonylanilino]acetic acid.
What is the SMILES notation for 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-methoxy-N-(4-methoxyphenyl)sulfonylanilino]acetic acid?
The canonical SMILES for 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-methoxy-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)c(OC)c2)cc1.
What is the InChIKey of 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-methoxy-N-(4-methoxyphenyl)sulfonylanilino]acetic acid?
The InChIKey is PHZBSENPMPRYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O11S2/c1-36-18-5-9-20(10-6-18)39(32,33)26(15-24(28)29)17-4-13-22(23(14-17)38-3)27(16-25(30)31)40(34,35)21-11-7-19(37-2)8-12-21/h4-14H,15-16H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-methoxy-N-(4-methoxyphenyl)sulfonylanilino]acetic acid?
2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-methoxy-N-(4-methoxyphenyl)sulfonylanilino]acetic acid has a molecular weight of 594.62 g/mol, XLogP of 2.27, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-methoxy-N-(4-methoxyphenyl)sulfonylanilino]acetic acid is sourced from PubChem (CID 122184776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).