(2,5-dioxopyrrolidin-1-yl) 4-[(ethenylsulfonylamino)methyl]benzoate

C14H14N2O6S — CID 101232198

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[(ethenylsulfonylamino)methyl]benzoate
SMILESC=CS(=O)(=O)NCc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C14H14N2O6S/c1-2-23(20,21)15-9-10-3-5-11(6-4-10)14(19)22-16-12(17)7-8-13(16)18/h2-6,15H,1,7-9H2
InChIKeyOZCIUWKQRPTSEB-UHFFFAOYSA-N
MW338.34 g/mol
LogP0.47
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 4-[(ethenylsulfonylamino)methyl]benzoate

(2,5-dioxopyrrolidin-1-yl) 4-[(ethenylsulfonylamino)methyl]benzoate (PubChem CID 101232198) has the molecular formula C14H14N2O6S and a molecular weight of 338.34 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[(ethenylsulfonylamino)methyl]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[(ethenylsulfonylamino)methyl]benzoate
PubChem CID101232198
Molecular FormulaC14H14N2O6S
Molecular Weight338.34 g/mol
Exact Mass338.06
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[(ethenylsulfonylamino)methyl]benzoate
SMILESC=CS(=O)(=O)NCc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C14H14N2O6S/c1-2-23(20,21)15-9-10-3-5-11(6-4-10)14(19)22-16-12(17)7-8-13(16)18/h2-6,15H,1,7-9H2
InChIKeyOZCIUWKQRPTSEB-UHFFFAOYSA-N
XLogP0.47
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 50.47
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

(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
(2,5-dioxopyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]benzoate
CID 170372063
(2,5-dioxopyrrolidin-1-yl) 4-(5-aminopentanoylsulfamoyl)benzoate
CID 177025196
2-[4,7-bis(carboxymethyl)-10-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 146551010
(2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate
CID 138460094
dichloro-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]ruthenium
CID 140580661
(2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate
CID 89373287
(2,5-dioxopyrrolidin-1-yl) 4-[(4-formyltriazol-1-yl)methyl]benzoate
CID 162427093
(2,5-dioxopyrrolidin-1-yl) 4-[(4-methylphenyl)methyl]benzoate;ethane;1-methoxy-4-methylbenzene
CID 144616966
(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(methylamino)benzoate
CID 162170884

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(ethenylsulfonylamino)methyl]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(ethenylsulfonylamino)methyl]benzoate (CID 101232198) is (2,5-dioxopyrrolidin-1-yl) 4-[(ethenylsulfonylamino)methyl]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[(ethenylsulfonylamino)methyl]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[(ethenylsulfonylamino)methyl]benzoate is C=CS(=O)(=O)NCc1ccc(C(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[(ethenylsulfonylamino)methyl]benzoate?
The InChIKey is OZCIUWKQRPTSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6S/c1-2-23(20,21)15-9-10-3-5-11(6-4-10)14(19)22-16-12(17)7-8-13(16)18/h2-6,15H,1,7-9H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[(ethenylsulfonylamino)methyl]benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-[(ethenylsulfonylamino)methyl]benzoate has a molecular weight of 338.34 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[(ethenylsulfonylamino)methyl]benzoate is sourced from PubChem (CID 101232198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).