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

C28H20N4O8S2 — CID 122184789

IUPAC2-[[4-[carboxymethyl-(4-cyanophenyl)sulfonylamino]naphthalen-1-yl]-(4-cyanophenyl)sulfonylamino]acetic acid
SMILESN#Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C#N)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H20N4O8S2/c29-15-19-5-9-21(10-6-19)41(37,38)31(17-27(33)34)25-13-14-26(24-4-2-1-3-23(24)25)32(18-28(35)36)42(39,40)22-11-7-20(16-30)8-12-22/h1-14H,17-18H2,(H,33,34)(H,35,36)
InChIKeyONBIYOXDYQDZBR-UHFFFAOYSA-N
MW604.62 g/mol
LogP3.14
Rot. Bonds10

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

2-[[4-[carboxymethyl-(4-cyanophenyl)sulfonylamino]naphthalen-1-yl]-(4-cyanophenyl)sulfonylamino]acetic acid (PubChem CID 122184789) has the molecular formula C28H20N4O8S2 and a molecular weight of 604.62 g/mol. Its IUPAC name is 2-[[4-[carboxymethyl-(4-cyanophenyl)sulfonylamino]naphthalen-1-yl]-(4-cyanophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[carboxymethyl-(4-cyanophenyl)sulfonylamino]naphthalen-1-yl]-(4-cyanophenyl)sulfonylamino]acetic acid
PubChem CID122184789
Molecular FormulaC28H20N4O8S2
Molecular Weight604.62 g/mol
Exact Mass604.07
IUPAC Name2-[[4-[carboxymethyl-(4-cyanophenyl)sulfonylamino]naphthalen-1-yl]-(4-cyanophenyl)sulfonylamino]acetic acid
SMILESN#Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C#N)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H20N4O8S2/c29-15-19-5-9-21(10-6-19)41(37,38)31(17-27(33)34)25-13-14-26(24-4-2-1-3-23(24)25)32(18-28(35)36)42(39,40)22-11-7-20(16-30)8-12-22/h1-14H,17-18H2,(H,33,34)(H,35,36)
InChIKeyONBIYOXDYQDZBR-UHFFFAOYSA-N
XLogP3.14
TPSA196.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.62
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 122184784
2-[(4-cyanophenyl)sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid
CID 139571174
2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid
CID 77461035
2-[(4-bromonaphthalen-1-yl)sulfonyl-[4-[(4-bromonaphthalen-1-yl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 154998115
2-[(1-hydroxynaphthalen-2-yl)-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 174785200
2-(N-(4-chlorophenyl)sulfonyl-2-methoxyanilino)acetic acid
CID 28590028
(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-4-methylsulfonylbutanoic acid
CID 155547540
2-(N-(4-aminophenyl)sulfonylanilino)acetic acid
CID 14423402
N-(benzenesulfonyl)-N-[(E)-1-(4-cyanophenyl)-2-phenylselanylethenyl]benzenesulfonamide
CID 132522176
2-[1,3-benzodioxol-5-ylsulfanyl-[4-[1,3-benzodioxol-5-ylsulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 155007418
2-[[4-[carboxymethyl(quinolin-8-ylsulfonyl)amino]naphthalen-1-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 154997964
(4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2710043

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[carboxymethyl-(4-cyanophenyl)sulfonylamino]naphthalen-1-yl]-(4-cyanophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-[carboxymethyl-(4-cyanophenyl)sulfonylamino]naphthalen-1-yl]-(4-cyanophenyl)sulfonylamino]acetic acid (CID 122184789) is 2-[[4-[carboxymethyl-(4-cyanophenyl)sulfonylamino]naphthalen-1-yl]-(4-cyanophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[carboxymethyl-(4-cyanophenyl)sulfonylamino]naphthalen-1-yl]-(4-cyanophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-[carboxymethyl-(4-cyanophenyl)sulfonylamino]naphthalen-1-yl]-(4-cyanophenyl)sulfonylamino]acetic acid is N#Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C#N)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-[[4-[carboxymethyl-(4-cyanophenyl)sulfonylamino]naphthalen-1-yl]-(4-cyanophenyl)sulfonylamino]acetic acid?
The InChIKey is ONBIYOXDYQDZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O8S2/c29-15-19-5-9-21(10-6-19)41(37,38)31(17-27(33)34)25-13-14-26(24-4-2-1-3-23(24)25)32(18-28(35)36)42(39,40)22-11-7-20(16-30)8-12-22/h1-14H,17-18H2,(H,33,34)(H,35,36).
What are the key properties of 2-[[4-[carboxymethyl-(4-cyanophenyl)sulfonylamino]naphthalen-1-yl]-(4-cyanophenyl)sulfonylamino]acetic acid?
2-[[4-[carboxymethyl-(4-cyanophenyl)sulfonylamino]naphthalen-1-yl]-(4-cyanophenyl)sulfonylamino]acetic acid has a molecular weight of 604.62 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[carboxymethyl-(4-cyanophenyl)sulfonylamino]naphthalen-1-yl]-(4-cyanophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 122184789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).