4-(4-isocyanatophenyl)sulfonylpiperazin-2-one

C11H11N3O4S — CID 53417854

IUPAC4-(4-isocyanatophenyl)sulfonylpiperazin-2-one
SMILESO=C=Nc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1
InChIInChI=1S/C11H11N3O4S/c15-8-13-9-1-3-10(4-2-9)19(17,18)14-6-5-12-11(16)7-14/h1-4H,5-7H2,(H,12,16)
InChIKeyQINDGKPJUXJNOL-UHFFFAOYSA-N
MW281.29 g/mol
LogP-0.23
Rot. Bonds3

About 4-(4-isocyanatophenyl)sulfonylpiperazin-2-one

4-(4-isocyanatophenyl)sulfonylpiperazin-2-one (PubChem CID 53417854) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is 4-(4-isocyanatophenyl)sulfonylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-isocyanatophenyl)sulfonylpiperazin-2-one
PubChem CID53417854
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC Name4-(4-isocyanatophenyl)sulfonylpiperazin-2-one
SMILESO=C=Nc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1
InChIInChI=1S/C11H11N3O4S/c15-8-13-9-1-3-10(4-2-9)19(17,18)14-6-5-12-11(16)7-14/h1-4H,5-7H2,(H,12,16)
InChIKeyQINDGKPJUXJNOL-UHFFFAOYSA-N
XLogP-0.23
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-isocyanatophenyl)sulfonylpiperazin-2-one?
The IUPAC name of 4-(4-isocyanatophenyl)sulfonylpiperazin-2-one (CID 53417854) is 4-(4-isocyanatophenyl)sulfonylpiperazin-2-one.
What is the SMILES notation for 4-(4-isocyanatophenyl)sulfonylpiperazin-2-one?
The canonical SMILES for 4-(4-isocyanatophenyl)sulfonylpiperazin-2-one is O=C=Nc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1.
What is the InChIKey of 4-(4-isocyanatophenyl)sulfonylpiperazin-2-one?
The InChIKey is QINDGKPJUXJNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S/c15-8-13-9-1-3-10(4-2-9)19(17,18)14-6-5-12-11(16)7-14/h1-4H,5-7H2,(H,12,16).
What are the key properties of 4-(4-isocyanatophenyl)sulfonylpiperazin-2-one?
4-(4-isocyanatophenyl)sulfonylpiperazin-2-one has a molecular weight of 281.29 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-isocyanatophenyl)sulfonylpiperazin-2-one is sourced from PubChem (CID 53417854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).