methyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]-2-methylbenzoate

C19H18N2O6S — CID 100538749

IUPACmethyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1C
InChIInChI=1S/C19H18N2O6S/c1-12-15(19(24)27-2)4-3-5-16(12)20-28(25,26)14-8-6-13(7-9-14)21-17(22)10-11-18(21)23/h3-9,20H,10-11H2,1-2H3
InChIKeyHGHFZMAFJMBFSC-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.24
Rot. Bonds5

About methyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]-2-methylbenzoate

methyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]-2-methylbenzoate (PubChem CID 100538749) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is methyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]-2-methylbenzoate
PubChem CID100538749
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Namemethyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1C
InChIInChI=1S/C19H18N2O6S/c1-12-15(19(24)27-2)4-3-5-16(12)20-28(25,26)14-8-6-13(7-9-14)21-17(22)10-11-18(21)23/h3-9,20H,10-11H2,1-2H3
InChIKeyHGHFZMAFJMBFSC-UHFFFAOYSA-N
XLogP2.24
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.24
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

N-(2-acetylphenyl)-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 43853531
methyl 3-[(4-acetamidophenyl)sulfonylamino]-2-methylbenzoate
CID 1290039
methyl 3-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzoate
CID 894262
2-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]-N-(3-methoxypropyl)benzamide
CID 100539081
methyl 2-methyl-3-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate
CID 2980517
N-[(2S)-butan-2-yl]-2-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]benzamide
CID 100538267
ethyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate
CID 100539948
4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylphenyl)benzenesulfonamide
CID 100540065
methyl 2-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate
CID 22694712
4-(2,5-dioxopyrrolidin-1-yl)-N-phenylbenzenesulfonamide
CID 867577
dimethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]sulfonylamino]benzene-1,4-dicarboxylate
CID 43853570
methyl 2-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423372

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]-2-methylbenzoate (CID 100538749) is methyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]-2-methylbenzoate is COC(=O)c1cccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1C.
What is the InChIKey of methyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]-2-methylbenzoate?
The InChIKey is HGHFZMAFJMBFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-12-15(19(24)27-2)4-3-5-16(12)20-28(25,26)14-8-6-13(7-9-14)21-17(22)10-11-18(21)23/h3-9,20H,10-11H2,1-2H3.
What are the key properties of methyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]-2-methylbenzoate?
methyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]-2-methylbenzoate has a molecular weight of 402.43 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]-2-methylbenzoate is sourced from PubChem (CID 100538749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).