4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfonyl]benzonitrile

C12H11N3O4S — CID 79593743

IUPAC4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CCN2C(=O)CNC2=O)cc1
InChIInChI=1S/C12H11N3O4S/c13-7-9-1-3-10(4-2-9)20(18,19)6-5-15-11(16)8-14-12(15)17/h1-4H,5-6,8H2,(H,14,17)
InChIKeyKBXJYSPQGUQHSO-UHFFFAOYSA-N
MW293.30 g/mol
LogP-0.12
Rot. Bonds4

About 4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfonyl]benzonitrile

4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfonyl]benzonitrile (PubChem CID 79593743) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfonyl]benzonitrile
PubChem CID79593743
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CCN2C(=O)CNC2=O)cc1
InChIInChI=1S/C12H11N3O4S/c13-7-9-1-3-10(4-2-9)20(18,19)6-5-15-11(16)8-14-12(15)17/h1-4H,5-6,8H2,(H,14,17)
InChIKeyKBXJYSPQGUQHSO-UHFFFAOYSA-N
XLogP-0.12
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfonyl]benzonitrile (CID 79593743) is 4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)CCN2C(=O)CNC2=O)cc1.
What is the InChIKey of 4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfonyl]benzonitrile?
The InChIKey is KBXJYSPQGUQHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c13-7-9-1-3-10(4-2-9)20(18,19)6-5-15-11(16)8-14-12(15)17/h1-4H,5-6,8H2,(H,14,17).
What are the key properties of 4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfonyl]benzonitrile?
4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfonyl]benzonitrile has a molecular weight of 293.30 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 79593743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).