2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-phenylmethoxyanilino]acetic acid

C31H30N2O11S2 — CID 139582005

IUPAC2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-phenylmethoxyanilino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c(OCc3ccccc3)c2)cc1
InChIInChI=1S/C31H30N2O11S2/c1-42-24-9-13-26(14-10-24)45(38,39)32(19-30(34)35)23-8-17-28(29(18-23)44-21-22-6-4-3-5-7-22)33(20-31(36)37)46(40,41)27-15-11-25(43-2)12-16-27/h3-18H,19-21H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyWLXLBNHWWYEQCG-UHFFFAOYSA-N
MW670.72 g/mol
LogP3.84
Rot. Bonds15

About 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-phenylmethoxyanilino]acetic acid

2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-phenylmethoxyanilino]acetic acid (PubChem CID 139582005) has the molecular formula C31H30N2O11S2 and a molecular weight of 670.72 g/mol. Its IUPAC name is 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-phenylmethoxyanilino]acetic acid.

Molecular Properties

Compound Name2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-phenylmethoxyanilino]acetic acid
PubChem CID139582005
Molecular FormulaC31H30N2O11S2
Molecular Weight670.72 g/mol
Exact Mass670.13
IUPAC Name2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-phenylmethoxyanilino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c(OCc3ccccc3)c2)cc1
InChIInChI=1S/C31H30N2O11S2/c1-42-24-9-13-26(14-10-24)45(38,39)32(19-30(34)35)23-8-17-28(29(18-23)44-21-22-6-4-3-5-7-22)33(20-31(36)37)46(40,41)27-15-11-25(43-2)12-16-27/h3-18H,19-21H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyWLXLBNHWWYEQCG-UHFFFAOYSA-N
XLogP3.84
TPSA177.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.72
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[[4-[Carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 73330369
N-[(4-ethoxyphenyl)sulfonyl]-N-(4-methylphenyl)glycine
CID 802604
2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-methoxy-N-(4-methoxyphenyl)sulfonylanilino]acetic acid
CID 122184776
methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-methoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate
CID 122196240
methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-ethoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate
CID 122196241
methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-propoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate
CID 122196242
methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-butoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate
CID 122196243
methyl 2-[4-[[N-benzylsulfonyl-4-[(4-ethoxyphenyl)sulfonylamino]anilino]methyl]-N-ethylsulfonylanilino]acetate
CID 122196290
Keap1-Nrf2-IN-7
CID 163409156
Keap1-Nrf2-IN-8
CID 163409157
2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-naphthalen-2-yloxyanilino]acetic acid
CID 168269099
2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-[(4-methoxyphenyl)methoxy]-N-(4-methoxyphenyl)sulfonylanilino]acetic acid
CID 168269937

Frequently Asked Questions

What is the IUPAC name of 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-phenylmethoxyanilino]acetic acid?
The IUPAC name of 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-phenylmethoxyanilino]acetic acid (CID 139582005) is 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-phenylmethoxyanilino]acetic acid.
What is the SMILES notation for 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-phenylmethoxyanilino]acetic acid?
The canonical SMILES for 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-phenylmethoxyanilino]acetic acid is COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c(OCc3ccccc3)c2)cc1.
What is the InChIKey of 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-phenylmethoxyanilino]acetic acid?
The InChIKey is WLXLBNHWWYEQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O11S2/c1-42-24-9-13-26(14-10-24)45(38,39)32(19-30(34)35)23-8-17-28(29(18-23)44-21-22-6-4-3-5-7-22)33(20-31(36)37)46(40,41)27-15-11-25(43-2)12-16-27/h3-18H,19-21H2,1-2H3,(H,34,35)(H,36,37).
What are the key properties of 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-phenylmethoxyanilino]acetic acid?
2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-phenylmethoxyanilino]acetic acid has a molecular weight of 670.72 g/mol, XLogP of 3.84, 15 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]-N-(4-methoxyphenyl)sulfonyl-3-phenylmethoxyanilino]acetic acid is sourced from PubChem (CID 139582005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).