2-[[4-[carboxymethyl(naphthalen-1-ylsulfonyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetic acid

C34H26N2O8S2 — CID 122184786

IUPAC2-[[4-[carboxymethyl(naphthalen-1-ylsulfonyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetic acid
SMILESO=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2cccc3ccccc23)c2ccccc12)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C34H26N2O8S2/c37-33(38)21-35(45(41,42)31-17-7-11-23-9-1-3-13-25(23)31)29-19-20-30(28-16-6-5-15-27(28)29)36(22-34(39)40)46(43,44)32-18-8-12-24-10-2-4-14-26(24)32/h1-20H,21-22H2,(H,37,38)(H,39,40)
InChIKeyGMVHZYNTLZSZQE-UHFFFAOYSA-N
MW654.72 g/mol
LogP5.71
Rot. Bonds10

About 2-[[4-[carboxymethyl(naphthalen-1-ylsulfonyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetic acid

2-[[4-[carboxymethyl(naphthalen-1-ylsulfonyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetic acid (PubChem CID 122184786) has the molecular formula C34H26N2O8S2 and a molecular weight of 654.72 g/mol. Its IUPAC name is 2-[[4-[carboxymethyl(naphthalen-1-ylsulfonyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[carboxymethyl(naphthalen-1-ylsulfonyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetic acid
PubChem CID122184786
Molecular FormulaC34H26N2O8S2
Molecular Weight654.72 g/mol
Exact Mass654.11
IUPAC Name2-[[4-[carboxymethyl(naphthalen-1-ylsulfonyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetic acid
SMILESO=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2cccc3ccccc23)c2ccccc12)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C34H26N2O8S2/c37-33(38)21-35(45(41,42)31-17-7-11-23-9-1-3-13-25(23)31)29-19-20-30(28-16-6-5-15-27(28)29)36(22-34(39)40)46(43,44)32-18-8-12-24-10-2-4-14-26(24)32/h1-20H,21-22H2,(H,37,38)(H,39,40)
InChIKeyGMVHZYNTLZSZQE-UHFFFAOYSA-N
XLogP5.71
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.72
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[carboxymethyl(naphthalen-1-ylsulfonyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetic acid?
The IUPAC name of 2-[[4-[carboxymethyl(naphthalen-1-ylsulfonyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetic acid (CID 122184786) is 2-[[4-[carboxymethyl(naphthalen-1-ylsulfonyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[carboxymethyl(naphthalen-1-ylsulfonyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-[carboxymethyl(naphthalen-1-ylsulfonyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetic acid is O=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2cccc3ccccc23)c2ccccc12)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of 2-[[4-[carboxymethyl(naphthalen-1-ylsulfonyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetic acid?
The InChIKey is GMVHZYNTLZSZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N2O8S2/c37-33(38)21-35(45(41,42)31-17-7-11-23-9-1-3-13-25(23)31)29-19-20-30(28-16-6-5-15-27(28)29)36(22-34(39)40)46(43,44)32-18-8-12-24-10-2-4-14-26(24)32/h1-20H,21-22H2,(H,37,38)(H,39,40).
What are the key properties of 2-[[4-[carboxymethyl(naphthalen-1-ylsulfonyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetic acid?
2-[[4-[carboxymethyl(naphthalen-1-ylsulfonyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetic acid has a molecular weight of 654.72 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[carboxymethyl(naphthalen-1-ylsulfonyl)amino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetic acid is sourced from PubChem (CID 122184786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).