ethyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate

C19H18N2O6S — CID 100539948

IUPACethyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1
InChIInChI=1S/C19H18N2O6S/c1-2-27-19(24)13-4-3-5-14(12-13)20-28(25,26)16-8-6-15(7-9-16)21-17(22)10-11-18(21)23/h3-9,12,20H,2,10-11H2,1H3
InChIKeyCZJAMBHZIYQBHW-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.32
Rot. Bonds6

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

ethyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate (PubChem CID 100539948) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is ethyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate
PubChem CID100539948
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Nameethyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1
InChIInChI=1S/C19H18N2O6S/c1-2-27-19(24)13-4-3-5-14(12-13)20-28(25,26)16-8-6-15(7-9-16)21-17(22)10-11-18(21)23/h3-9,12,20H,2,10-11H2,1H3
InChIKeyCZJAMBHZIYQBHW-UHFFFAOYSA-N
XLogP2.32
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.32
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

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4-[3-[(4-ethoxycarbonylphenyl)sulfonylamino]phenyl]-4-oxobutanoic acid
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4-(2,5-dioxopyrrolidin-1-yl)-N-phenylbenzenesulfonamide
CID 867577
ethyl 3-[(3-fluoro-4-methoxyphenyl)sulfonylamino]benzoate
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ethyl 3-[(2-bromophenyl)sulfonylamino]benzoate
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CID 146021431

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate?
The IUPAC name of ethyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate (CID 100539948) is ethyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate?
The canonical SMILES for ethyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate is CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1.
What is the InChIKey of ethyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate?
The InChIKey is CZJAMBHZIYQBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-2-27-19(24)13-4-3-5-14(12-13)20-28(25,26)16-8-6-15(7-9-16)21-17(22)10-11-18(21)23/h3-9,12,20H,2,10-11H2,1H3.
What are the key properties of ethyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate?
ethyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate has a molecular weight of 402.43 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 100539948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).