2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid

C35H31FN2O9S2 — CID 163409157

About 2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid

2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid (PubChem CID 163409157) has the molecular formula C35H31FN2O9S2 and a molecular weight of 706.77 g/mol. Its IUPAC name is 2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid
• PubChem CID: 163409157
• Molecular Formula: C35H31FN2O9S2
• Molecular Weight: 706.77 g/mol
• Exact Mass: 706.15
• IUPAC Name: 2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)O)c2cc(OCc3ccc(F)cc3)c(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C35H31FN2O9S2/c1-23-7-15-27(16-8-23)48(43,44)37(20-33(39)40)31-19-32(47-22-25-11-13-26(36)14-12-25)35(30-6-4-3-5-29(30)31)38(21-34(41)42)49(45,46)28-17-9-24(2)10-18-28/h3-19H,20-22H2,1-2H3,(H,39,40)(H,41,42)
• InChIKey: FXADTNLKEANMJS-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 158.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.77
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid?

The IUPAC name of 2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid (CID 163409157) is 2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid.

What is the SMILES notation for 2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid?

The canonical SMILES for 2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid is Cc1ccc(S(=O)(=O)N(CC(=O)O)c2cc(OCc3ccc(F)cc3)c(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1.

What is the InChIKey of 2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid?

The InChIKey is FXADTNLKEANMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN2O9S2/c1-23-7-15-27(16-8-23)48(43,44)37(20-33(39)40)31-19-32(47-22-25-11-13-26(36)14-12-25)35(30-6-4-3-5-29(30)31)38(21-34(41)42)49(45,46)28-17-9-24(2)10-18-28/h3-19H,20-22H2,1-2H3,(H,39,40)(H,41,42).

What are the key properties of 2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid?

2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-3-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid has a molecular weight of 706.77 g/mol, XLogP of 5.73, 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]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 163409157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).