2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid

C26H24N2O8S2 — CID 77461035

IUPAC2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIInChI=1S/C26H24N2O8S2/c1-35-18-7-11-20(12-8-18)37(31,32)27-24-15-16-25(23-6-4-3-5-22(23)24)28(17-26(29)30)38(33,34)21-13-9-19(36-2)10-14-21/h3-16,27H,17H2,1-2H3,(H,29,30)
InChIKeyNVQFDGYHTTZFJR-UHFFFAOYSA-N
MW556.62 g/mol
LogP3.94
Rot. Bonds10

About 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid

2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid (PubChem CID 77461035) has the molecular formula C26H24N2O8S2 and a molecular weight of 556.62 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid
PubChem CID77461035
Molecular FormulaC26H24N2O8S2
Molecular Weight556.62 g/mol
Exact Mass556.10
IUPAC Name2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIInChI=1S/C26H24N2O8S2/c1-35-18-7-11-20(12-8-18)37(31,32)27-24-15-16-25(23-6-4-3-5-22(23)24)28(17-26(29)30)38(33,34)21-13-9-19(36-2)10-14-21/h3-16,27H,17H2,1-2H3,(H,29,30)
InChIKeyNVQFDGYHTTZFJR-UHFFFAOYSA-N
XLogP3.94
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetamide
CID 177380626
(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-4-methylsulfonylbutanoic acid
CID 155547540
methyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[4-[[4-[3-[[4-[4-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-4-oxobutanoyl]amino]propylamino]-4-oxobutanoyl]amino]phenyl]sulfonylamino]naphthalen-1-yl]amino]acetate
CID 171060780
2-[(1-hydroxynaphthalen-2-yl)-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 174785200
2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 122184784
(3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid
CID 151455442
dipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;oxido formate
CID 167691589
dipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[(2-chlorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[(2-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;oxido formate
CID 167611625
4-methoxy-N-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]benzenesulfonamide
CID 139559717
2-[N-(4-methoxyphenyl)sulfonyl-2-(pyridine-4-carbonylamino)anilino]acetic acid
CID 139895047
2-[[4-[carboxymethyl-(4-cyanophenyl)sulfonylamino]naphthalen-1-yl]-(4-cyanophenyl)sulfonylamino]acetic acid
CID 122184789
2-[N-(benzenesulfonyl)-2-methylanilino]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 43880137

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid?
The IUPAC name of 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid (CID 77461035) is 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid is COc1ccc(S(=O)(=O)Nc2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid?
The InChIKey is NVQFDGYHTTZFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O8S2/c1-35-18-7-11-20(12-8-18)37(31,32)27-24-15-16-25(23-6-4-3-5-22(23)24)28(17-26(29)30)38(33,34)21-13-9-19(36-2)10-14-21/h3-16,27H,17H2,1-2H3,(H,29,30).
What are the key properties of 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid?
2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid has a molecular weight of 556.62 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid is sourced from PubChem (CID 77461035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).