4-[2-(2,5-dichlorophenoxy)-5-nitrosophenyl]sulfonylpiperazin-2-one

C16H13Cl2N3O5S — CID 89020249

IUPAC4-[2-(2,5-dichlorophenoxy)-5-nitrosophenyl]sulfonylpiperazin-2-one
SMILESO=Nc1ccc(Oc2cc(Cl)ccc2Cl)c(S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C16H13Cl2N3O5S/c17-10-1-3-12(18)14(7-10)26-13-4-2-11(20-23)8-15(13)27(24,25)21-6-5-19-16(22)9-21/h1-4,7-8H,5-6,9H2,(H,19,22)
InChIKeyOWLKMVAVVCGBPA-UHFFFAOYSA-N
MW430.27 g/mol
LogP3.30
Rot. Bonds5

About 4-[2-(2,5-dichlorophenoxy)-5-nitrosophenyl]sulfonylpiperazin-2-one

4-[2-(2,5-dichlorophenoxy)-5-nitrosophenyl]sulfonylpiperazin-2-one (PubChem CID 89020249) has the molecular formula C16H13Cl2N3O5S and a molecular weight of 430.27 g/mol. Its IUPAC name is 4-[2-(2,5-dichlorophenoxy)-5-nitrosophenyl]sulfonylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-(2,5-dichlorophenoxy)-5-nitrosophenyl]sulfonylpiperazin-2-one
PubChem CID89020249
Molecular FormulaC16H13Cl2N3O5S
Molecular Weight430.27 g/mol
Exact Mass429.00
IUPAC Name4-[2-(2,5-dichlorophenoxy)-5-nitrosophenyl]sulfonylpiperazin-2-one
SMILESO=Nc1ccc(Oc2cc(Cl)ccc2Cl)c(S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C16H13Cl2N3O5S/c17-10-1-3-12(18)14(7-10)26-13-4-2-11(20-23)8-15(13)27(24,25)21-6-5-19-16(22)9-21/h1-4,7-8H,5-6,9H2,(H,19,22)
InChIKeyOWLKMVAVVCGBPA-UHFFFAOYSA-N
XLogP3.30
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dichlorophenoxy)-5-nitrosophenyl]sulfonylpiperazin-2-one?
The IUPAC name of 4-[2-(2,5-dichlorophenoxy)-5-nitrosophenyl]sulfonylpiperazin-2-one (CID 89020249) is 4-[2-(2,5-dichlorophenoxy)-5-nitrosophenyl]sulfonylpiperazin-2-one.
What is the SMILES notation for 4-[2-(2,5-dichlorophenoxy)-5-nitrosophenyl]sulfonylpiperazin-2-one?
The canonical SMILES for 4-[2-(2,5-dichlorophenoxy)-5-nitrosophenyl]sulfonylpiperazin-2-one is O=Nc1ccc(Oc2cc(Cl)ccc2Cl)c(S(=O)(=O)N2CCNC(=O)C2)c1.
What is the InChIKey of 4-[2-(2,5-dichlorophenoxy)-5-nitrosophenyl]sulfonylpiperazin-2-one?
The InChIKey is OWLKMVAVVCGBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O5S/c17-10-1-3-12(18)14(7-10)26-13-4-2-11(20-23)8-15(13)27(24,25)21-6-5-19-16(22)9-21/h1-4,7-8H,5-6,9H2,(H,19,22).
What are the key properties of 4-[2-(2,5-dichlorophenoxy)-5-nitrosophenyl]sulfonylpiperazin-2-one?
4-[2-(2,5-dichlorophenoxy)-5-nitrosophenyl]sulfonylpiperazin-2-one has a molecular weight of 430.27 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dichlorophenoxy)-5-nitrosophenyl]sulfonylpiperazin-2-one is sourced from PubChem (CID 89020249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).