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

C32H24N4O8S2 — CID 154997964

IUPAC2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfonylamino]acetic acid
SMILESO=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2cccc3cccnc23)c2ccccc12)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C32H24N4O8S2/c37-29(38)19-35(45(41,42)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)46(43,44)28-14-4-8-22-10-6-18-34-32(22)28/h1-18H,19-20H2,(H,37,38)(H,39,40)
InChIKeyFSVKKMBGEUBHOD-UHFFFAOYSA-N
MW656.70 g/mol
LogP4.50
Rot. Bonds10

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

2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfonylamino]acetic acid (PubChem CID 154997964) has the molecular formula C32H24N4O8S2 and a molecular weight of 656.70 g/mol. Its IUPAC name is 2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfonylamino]acetic acid
PubChem CID154997964
Molecular FormulaC32H24N4O8S2
Molecular Weight656.70 g/mol
Exact Mass656.10
IUPAC Name2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfonylamino]acetic acid
SMILESO=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2cccc3cccnc23)c2ccccc12)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C32H24N4O8S2/c37-29(38)19-35(45(41,42)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)46(43,44)28-14-4-8-22-10-6-18-34-32(22)28/h1-18H,19-20H2,(H,37,38)(H,39,40)
InChIKeyFSVKKMBGEUBHOD-UHFFFAOYSA-N
XLogP4.50
TPSA175.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.70
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfanylamino]acetic acid
CID 154653354
2-(N-quinolin-8-ylsulfonylanilino)acetic acid
CID 146018152
2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 122184784
2-[(4-bromonaphthalen-1-yl)sulfonyl-[4-[(4-bromonaphthalen-1-yl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 154998115
ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)-naphthalen-1-ylsulfonylamino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetate
CID 154998105
N-benzyl-N-ethylquinoline-8-sulfonamide
CID 5053863
N-(3-methyl-1-benzothiophen-2-yl)-N-(quinolin-8-ylmethyl)quinoline-8-sulfonamide
CID 66906630
N,N-bis(prop-2-enyl)quinoline-8-sulfonamide
CID 3546701
N,N-di(butan-2-yl)quinoline-8-sulfonamide
CID 4185398
2-[[4-[carboxymethyl-(4-cyanophenyl)sulfonylamino]naphthalen-1-yl]-(4-cyanophenyl)sulfonylamino]acetic acid
CID 122184789
2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 54026175
2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 23302565

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfonylamino]acetic acid?
The IUPAC name of 2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfonylamino]acetic acid (CID 154997964) is 2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfonylamino]acetic acid is O=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2cccc3cccnc23)c2ccccc12)S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of 2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfonylamino]acetic acid?
The InChIKey is FSVKKMBGEUBHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N4O8S2/c37-29(38)19-35(45(41,42)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)46(43,44)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-ylsulfonylamino]acetic acid?
2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfonylamino]acetic acid has a molecular weight of 656.70 g/mol, XLogP of 4.50, 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-ylsulfonylamino]acetic acid is sourced from PubChem (CID 154997964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).