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

C18H19N3O4S2 — CID 89020248

IUPAC4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrosophenyl]sulfonylpiperazin-2-one
SMILESCc1ccc(C)c(Sc2ccc(N=O)cc2S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C18H19N3O4S2/c1-12-3-4-13(2)16(9-12)26-15-6-5-14(20-23)10-17(15)27(24,25)21-8-7-19-18(22)11-21/h3-6,9-10H,7-8,11H2,1-2H3,(H,19,22)
InChIKeyQQVDQNPLQINRCV-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.97
Rot. Bonds5

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

4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrosophenyl]sulfonylpiperazin-2-one (PubChem CID 89020248) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrosophenyl]sulfonylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrosophenyl]sulfonylpiperazin-2-one
PubChem CID89020248
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC Name4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrosophenyl]sulfonylpiperazin-2-one
SMILESCc1ccc(C)c(Sc2ccc(N=O)cc2S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C18H19N3O4S2/c1-12-3-4-13(2)16(9-12)26-15-6-5-14(20-23)10-17(15)27(24,25)21-8-7-19-18(22)11-21/h3-6,9-10H,7-8,11H2,1-2H3,(H,19,22)
InChIKeyQQVDQNPLQINRCV-UHFFFAOYSA-N
XLogP2.97
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.97
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-dimethylphenyl)sulfanyl-5-nitrosophenyl]sulfonylpiperazin-2-one?
The IUPAC name of 4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrosophenyl]sulfonylpiperazin-2-one (CID 89020248) is 4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrosophenyl]sulfonylpiperazin-2-one.
What is the SMILES notation for 4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrosophenyl]sulfonylpiperazin-2-one?
The canonical SMILES for 4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrosophenyl]sulfonylpiperazin-2-one is Cc1ccc(C)c(Sc2ccc(N=O)cc2S(=O)(=O)N2CCNC(=O)C2)c1.
What is the InChIKey of 4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrosophenyl]sulfonylpiperazin-2-one?
The InChIKey is QQVDQNPLQINRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-12-3-4-13(2)16(9-12)26-15-6-5-14(20-23)10-17(15)27(24,25)21-8-7-19-18(22)11-21/h3-6,9-10H,7-8,11H2,1-2H3,(H,19,22).
What are the key properties of 4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrosophenyl]sulfonylpiperazin-2-one?
4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrosophenyl]sulfonylpiperazin-2-one has a molecular weight of 405.50 g/mol, XLogP of 2.97, 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-dimethylphenyl)sulfanyl-5-nitrosophenyl]sulfonylpiperazin-2-one is sourced from PubChem (CID 89020248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).