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

C26H20F2N2O8S2 — CID 122184778

IUPAC2-[[4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl]-(4-fluorophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(F)cc2)c2ccccc12)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H20F2N2O8S2/c27-17-5-9-19(10-6-17)39(35,36)29(15-25(31)32)23-13-14-24(22-4-2-1-3-21(22)23)30(16-26(33)34)40(37,38)20-11-7-18(28)8-12-20/h1-14H,15-16H2,(H,31,32)(H,33,34)
InChIKeyNZSNWLRCXPWOBC-UHFFFAOYSA-N
MW590.58 g/mol
LogP3.68
Rot. Bonds10

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

2-[[4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl]-(4-fluorophenyl)sulfonylamino]acetic acid (PubChem CID 122184778) has the molecular formula C26H20F2N2O8S2 and a molecular weight of 590.58 g/mol. Its IUPAC name is 2-[[4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl]-(4-fluorophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl]-(4-fluorophenyl)sulfonylamino]acetic acid
PubChem CID122184778
Molecular FormulaC26H20F2N2O8S2
Molecular Weight590.58 g/mol
Exact Mass590.06
IUPAC Name2-[[4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl]-(4-fluorophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(F)cc2)c2ccccc12)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H20F2N2O8S2/c27-17-5-9-19(10-6-17)39(35,36)29(15-25(31)32)23-13-14-24(22-4-2-1-3-21(22)23)30(16-26(33)34)40(37,38)20-11-7-18(28)8-12-20/h1-14H,15-16H2,(H,31,32)(H,33,34)
InChIKeyNZSNWLRCXPWOBC-UHFFFAOYSA-N
XLogP3.68
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.58
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl]-(4-fluorophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl]-(4-fluorophenyl)sulfonylamino]acetic acid (CID 122184778) is 2-[[4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl]-(4-fluorophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl]-(4-fluorophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl]-(4-fluorophenyl)sulfonylamino]acetic acid is O=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(F)cc2)c2ccccc12)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[[4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl]-(4-fluorophenyl)sulfonylamino]acetic acid?
The InChIKey is NZSNWLRCXPWOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O8S2/c27-17-5-9-19(10-6-17)39(35,36)29(15-25(31)32)23-13-14-24(22-4-2-1-3-21(22)23)30(16-26(33)34)40(37,38)20-11-7-18(28)8-12-20/h1-14H,15-16H2,(H,31,32)(H,33,34).
What are the key properties of 2-[[4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl]-(4-fluorophenyl)sulfonylamino]acetic acid?
2-[[4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl]-(4-fluorophenyl)sulfonylamino]acetic acid has a molecular weight of 590.58 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl]-(4-fluorophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 122184778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).