2-(4-methoxy-N-methylsulfonylanilino)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoic acid

C21H22N2O7S — CID 66826565

IUPAC2-(4-methoxy-N-methylsulfonylanilino)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESCOc1ccc(N(C(CCN2C(=O)c3ccc(C)cc3C2=O)C(=O)O)S(C)(=O)=O)cc1
InChIInChI=1S/C21H22N2O7S/c1-13-4-9-16-17(12-13)20(25)22(19(16)24)11-10-18(21(26)27)23(31(3,28)29)14-5-7-15(30-2)8-6-14/h4-9,12,18H,10-11H2,1-3H3,(H,26,27)
InChIKeyPDYFORNJQRVSAT-UHFFFAOYSA-N
MW446.48 g/mol
LogP1.91
Rot. Bonds8

About 2-(4-methoxy-N-methylsulfonylanilino)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoic acid

2-(4-methoxy-N-methylsulfonylanilino)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoic acid (PubChem CID 66826565) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-(4-methoxy-N-methylsulfonylanilino)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name2-(4-methoxy-N-methylsulfonylanilino)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoic acid
PubChem CID66826565
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Name2-(4-methoxy-N-methylsulfonylanilino)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESCOc1ccc(N(C(CCN2C(=O)c3ccc(C)cc3C2=O)C(=O)O)S(C)(=O)=O)cc1
InChIInChI=1S/C21H22N2O7S/c1-13-4-9-16-17(12-13)20(25)22(19(16)24)11-10-18(21(26)27)23(31(3,28)29)14-5-7-15(30-2)8-6-14/h4-9,12,18H,10-11H2,1-3H3,(H,26,27)
InChIKeyPDYFORNJQRVSAT-UHFFFAOYSA-N
XLogP1.91
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanoic acid
CID 56948937
N-(2,4-dimethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 132659291
(2R)-2-[4-(3-methoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56947575
methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816833
3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid
CID 117031888
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891410
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide
CID 95118747
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 55388741
2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid
CID 66676457
(2R)-2-[4-(3,4-dimethoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56947721
5-methoxy-2-(3-oxobutyl)isoindole-1,3-dione
CID 117031904
2-(4-methoxy-N-(4-methoxyphenyl)sulfonylanilino)butanoic acid
CID 160847925

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N-methylsulfonylanilino)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoic acid?
The IUPAC name of 2-(4-methoxy-N-methylsulfonylanilino)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoic acid (CID 66826565) is 2-(4-methoxy-N-methylsulfonylanilino)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoic acid.
What is the SMILES notation for 2-(4-methoxy-N-methylsulfonylanilino)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoic acid?
The canonical SMILES for 2-(4-methoxy-N-methylsulfonylanilino)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoic acid is COc1ccc(N(C(CCN2C(=O)c3ccc(C)cc3C2=O)C(=O)O)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-methoxy-N-methylsulfonylanilino)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoic acid?
The InChIKey is PDYFORNJQRVSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7S/c1-13-4-9-16-17(12-13)20(25)22(19(16)24)11-10-18(21(26)27)23(31(3,28)29)14-5-7-15(30-2)8-6-14/h4-9,12,18H,10-11H2,1-3H3,(H,26,27).
What are the key properties of 2-(4-methoxy-N-methylsulfonylanilino)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoic acid?
2-(4-methoxy-N-methylsulfonylanilino)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoic acid has a molecular weight of 446.48 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-N-methylsulfonylanilino)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoic acid is sourced from PubChem (CID 66826565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).