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

C28H26N2O8S2 — CID 122184777

IUPAC2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H26N2O8S2/c1-19-7-11-21(12-8-19)39(35,36)29(17-27(31)32)25-15-16-26(24-6-4-3-5-23(24)25)30(18-28(33)34)40(37,38)22-13-9-20(2)10-14-22/h3-16H,17-18H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyNAUNGQVWVDFCQT-UHFFFAOYSA-N
MW582.66 g/mol
LogP4.02
Rot. Bonds10

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

2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid (PubChem CID 122184777) has the molecular formula C28H26N2O8S2 and a molecular weight of 582.66 g/mol. Its IUPAC name is 2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid
PubChem CID122184777
Molecular FormulaC28H26N2O8S2
Molecular Weight582.66 g/mol
Exact Mass582.11
IUPAC Name2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H26N2O8S2/c1-19-7-11-21(12-8-19)39(35,36)29(17-27(31)32)25-15-16-26(24-6-4-3-5-23(24)25)30(18-28(33)34)40(37,38)22-13-9-20(2)10-14-22/h3-16H,17-18H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyNAUNGQVWVDFCQT-UHFFFAOYSA-N
XLogP4.02
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.66
LogP ≤ 54.02
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-methylphenyl)sulfonylamino]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid (CID 122184777) is 2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid is Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid?
The InChIKey is NAUNGQVWVDFCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O8S2/c1-19-7-11-21(12-8-19)39(35,36)29(17-27(31)32)25-15-16-26(24-6-4-3-5-23(24)25)30(18-28(33)34)40(37,38)22-13-9-20(2)10-14-22/h3-16H,17-18H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid?
2-[[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid has a molecular weight of 582.66 g/mol, XLogP of 4.02, 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-methylphenyl)sulfonylamino]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 122184777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).