2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfanylamino]acetic acid

C32H24N4O6S2 — CID 154653354

IUPAC2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfanylamino]acetic acid
SMILESO=C(O)CN(Sc1cccc2cccnc12)c1ccc(N(CC(=O)O)S(=O)(=O)c2cccc3cccnc23)c2ccccc12
InChIInChI=1S/C32H24N4O6S2/c37-29(38)19-35(43-27-13-3-7-21-9-5-17-33-31(21)27)25-15-16-26(24-12-2-1-11-23(24)25)36(20-30(39)40)44(41,42)28-14-4-8-22-10-6-18-34-32(22)28/h1-18H,19-20H2,(H,37,38)(H,39,40)
InChIKeyJRZFKVDKCVFUPQ-UHFFFAOYSA-N
MW624.70 g/mol
LogP5.81
Rot. Bonds10

About 2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfanylamino]acetic acid

2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfanylamino]acetic acid (PubChem CID 154653354) has the molecular formula C32H24N4O6S2 and a molecular weight of 624.70 g/mol. Its IUPAC name is 2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfanylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfanylamino]acetic acid
PubChem CID154653354
Molecular FormulaC32H24N4O6S2
Molecular Weight624.70 g/mol
Exact Mass624.11
IUPAC Name2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfanylamino]acetic acid
SMILESO=C(O)CN(Sc1cccc2cccnc12)c1ccc(N(CC(=O)O)S(=O)(=O)c2cccc3cccnc23)c2ccccc12
InChIInChI=1S/C32H24N4O6S2/c37-29(38)19-35(43-27-13-3-7-21-9-5-17-33-31(21)27)25-15-16-26(24-12-2-1-11-23(24)25)36(20-30(39)40)44(41,42)28-14-4-8-22-10-6-18-34-32(22)28/h1-18H,19-20H2,(H,37,38)(H,39,40)
InChIKeyJRZFKVDKCVFUPQ-UHFFFAOYSA-N
XLogP5.81
TPSA141.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfanylamino]acetic acid?
The IUPAC name of 2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfanylamino]acetic acid (CID 154653354) is 2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfanylamino]acetic acid.
What is the SMILES notation for 2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfanylamino]acetic acid?
The canonical SMILES for 2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfanylamino]acetic acid is O=C(O)CN(Sc1cccc2cccnc12)c1ccc(N(CC(=O)O)S(=O)(=O)c2cccc3cccnc23)c2ccccc12.
What is the InChIKey of 2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfanylamino]acetic acid?
The InChIKey is JRZFKVDKCVFUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N4O6S2/c37-29(38)19-35(43-27-13-3-7-21-9-5-17-33-31(21)27)25-15-16-26(24-12-2-1-11-23(24)25)36(20-30(39)40)44(41,42)28-14-4-8-22-10-6-18-34-32(22)28/h1-18H,19-20H2,(H,37,38)(H,39,40).
What are the key properties of 2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfanylamino]acetic acid?
2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfanylamino]acetic acid has a molecular weight of 624.70 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfanylamino]acetic acid is sourced from PubChem (CID 154653354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).