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

C31H29FN2O9S2 — CID 163409156

IUPAC2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]-N-(4-methylphenyl)sulfonylanilino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)c(OCc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C31H29FN2O9S2/c1-21-3-12-26(13-4-21)44(39,40)33(18-30(35)36)25-11-16-28(29(17-25)43-20-23-7-9-24(32)10-8-23)34(19-31(37)38)45(41,42)27-14-5-22(2)6-15-27/h3-17H,18-20H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyAMDAELCCBYMSGM-UHFFFAOYSA-N
MW656.71 g/mol
LogP4.58
Rot. Bonds13

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

2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]-N-(4-methylphenyl)sulfonylanilino]acetic acid (PubChem CID 163409156) has the molecular formula C31H29FN2O9S2 and a molecular weight of 656.71 g/mol. Its IUPAC name is 2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]-N-(4-methylphenyl)sulfonylanilino]acetic acid.

Molecular Properties

Compound Name2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]-N-(4-methylphenyl)sulfonylanilino]acetic acid
PubChem CID163409156
Molecular FormulaC31H29FN2O9S2
Molecular Weight656.71 g/mol
Exact Mass656.13
IUPAC Name2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]-N-(4-methylphenyl)sulfonylanilino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)c(OCc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C31H29FN2O9S2/c1-21-3-12-26(13-4-21)44(39,40)33(18-30(35)36)25-11-16-28(29(17-25)43-20-23-7-9-24(32)10-8-23)34(19-31(37)38)45(41,42)27-14-5-22(2)6-15-27/h3-17H,18-20H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyAMDAELCCBYMSGM-UHFFFAOYSA-N
XLogP4.58
TPSA158.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.71
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

Keap1-Nrf2-IN-9
CID 139582005
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-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
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
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-(naphthalen-2-ylmethoxy)anilino]acetic acid
CID 168271276
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-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]-N-(4-methylphenyl)sulfonylanilino]acetic acid?
The IUPAC name of 2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]-N-(4-methylphenyl)sulfonylanilino]acetic acid (CID 163409156) is 2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]-N-(4-methylphenyl)sulfonylanilino]acetic acid.
What is the SMILES notation for 2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]-N-(4-methylphenyl)sulfonylanilino]acetic acid?
The canonical SMILES for 2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]-N-(4-methylphenyl)sulfonylanilino]acetic acid is Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)c(OCc3ccc(F)cc3)c2)cc1.
What is the InChIKey of 2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]-N-(4-methylphenyl)sulfonylanilino]acetic acid?
The InChIKey is AMDAELCCBYMSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O9S2/c1-21-3-12-26(13-4-21)44(39,40)33(18-30(35)36)25-11-16-28(29(17-25)43-20-23-7-9-24(32)10-8-23)34(19-31(37)38)45(41,42)27-14-5-22(2)6-15-27/h3-17H,18-20H2,1-2H3,(H,35,36)(H,37,38).
What are the key properties of 2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]-N-(4-methylphenyl)sulfonylanilino]acetic acid?
2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]-N-(4-methylphenyl)sulfonylanilino]acetic acid has a molecular weight of 656.71 g/mol, XLogP of 4.58, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]-N-(4-methylphenyl)sulfonylanilino]acetic acid is sourced from PubChem (CID 163409156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).