dimethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]sulfonylamino]benzene-1,4-dicarboxylate

C21H20N2O8S — CID 43853570

IUPACdimethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]sulfonylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)c(C)c2)c1
InChIInChI=1S/C21H20N2O8S/c1-12-10-14(5-7-17(12)23-18(24)8-9-19(23)25)32(28,29)22-16-11-13(20(26)30-2)4-6-15(16)21(27)31-3/h4-7,10-11,22H,8-9H2,1-3H3
InChIKeyIVNZUXRBKBGQJX-UHFFFAOYSA-N
MW460.46 g/mol
LogP2.02
Rot. Bonds6

About dimethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]sulfonylamino]benzene-1,4-dicarboxylate

dimethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]sulfonylamino]benzene-1,4-dicarboxylate (PubChem CID 43853570) has the molecular formula C21H20N2O8S and a molecular weight of 460.46 g/mol. Its IUPAC name is dimethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]sulfonylamino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]sulfonylamino]benzene-1,4-dicarboxylate
PubChem CID43853570
Molecular FormulaC21H20N2O8S
Molecular Weight460.46 g/mol
Exact Mass460.09
IUPAC Namedimethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]sulfonylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)c(C)c2)c1
InChIInChI=1S/C21H20N2O8S/c1-12-10-14(5-7-17(12)23-18(24)8-9-19(23)25)32(28,29)22-16-11-13(20(26)30-2)4-6-15(16)21(27)31-3/h4-7,10-11,22H,8-9H2,1-3H3
InChIKeyIVNZUXRBKBGQJX-UHFFFAOYSA-N
XLogP2.02
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]sulfonylamino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

methyl 4-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate
CID 92686187
dimethyl 2-[(3-acetamido-4-methoxyphenyl)sulfonylamino]benzene-1,4-dicarboxylate
CID 92510603
N-(3,4-dimethoxyphenyl)-4-(2,5-dioxopyrrolidin-1-yl)-3-methylbenzenesulfonamide
CID 43853558
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 99816310
methyl 3-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 2696840
methyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]-2-methylbenzoate
CID 100538749
methyl 4-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methylbenzoate
CID 24651251
methyl 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 807062
ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate
CID 144649558
dimethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,4-dicarboxylate
CID 55341762
N-[4-(diethylsulfamoyl)phenyl]-4-(2,5-dioxopyrrolidin-1-yl)-3-methylbenzenesulfonamide
CID 43853583

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]sulfonylamino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]sulfonylamino]benzene-1,4-dicarboxylate (CID 43853570) is dimethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]sulfonylamino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]sulfonylamino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]sulfonylamino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)c(C)c2)c1.
What is the InChIKey of dimethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]sulfonylamino]benzene-1,4-dicarboxylate?
The InChIKey is IVNZUXRBKBGQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O8S/c1-12-10-14(5-7-17(12)23-18(24)8-9-19(23)25)32(28,29)22-16-11-13(20(26)30-2)4-6-15(16)21(27)31-3/h4-7,10-11,22H,8-9H2,1-3H3.
What are the key properties of dimethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]sulfonylamino]benzene-1,4-dicarboxylate?
dimethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]sulfonylamino]benzene-1,4-dicarboxylate has a molecular weight of 460.46 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]sulfonylamino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 43853570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).