2-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-methylsulfonylbenzonitrile

C23H23N3O4S — CID 68790867

IUPAC2-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-methylsulfonylbenzonitrile
SMILESCN1C(=O)C(C)(Cc2ccccc2)N(C)C(=O)/C1=C/c1cc(S(C)(=O)=O)ccc1C#N
InChIInChI=1S/C23H23N3O4S/c1-23(14-16-8-6-5-7-9-16)22(28)25(2)20(21(27)26(23)3)13-18-12-19(31(4,29)30)11-10-17(18)15-24/h5-13H,14H2,1-4H3/b20-13-
InChIKeyVAVJMLZPROLNNW-MOSHPQCFSA-N
MW437.52 g/mol
LogP2.23
Rot. Bonds4

About 2-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-methylsulfonylbenzonitrile

2-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-methylsulfonylbenzonitrile (PubChem CID 68790867) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name2-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-methylsulfonylbenzonitrile
PubChem CID68790867
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name2-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-methylsulfonylbenzonitrile
SMILESCN1C(=O)C(C)(Cc2ccccc2)N(C)C(=O)/C1=C/c1cc(S(C)(=O)=O)ccc1C#N
InChIInChI=1S/C23H23N3O4S/c1-23(14-16-8-6-5-7-9-16)22(28)25(2)20(21(27)26(23)3)13-18-12-19(31(4,29)30)11-10-17(18)15-24/h5-13H,14H2,1-4H3/b20-13-
InChIKeyVAVJMLZPROLNNW-MOSHPQCFSA-N
XLogP2.23
TPSA98.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-methylsulfonylbenzonitrile?
The IUPAC name of 2-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-methylsulfonylbenzonitrile (CID 68790867) is 2-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-methylsulfonylbenzonitrile.
What is the SMILES notation for 2-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-methylsulfonylbenzonitrile?
The canonical SMILES for 2-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-methylsulfonylbenzonitrile is CN1C(=O)C(C)(Cc2ccccc2)N(C)C(=O)/C1=C/c1cc(S(C)(=O)=O)ccc1C#N.
What is the InChIKey of 2-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-methylsulfonylbenzonitrile?
The InChIKey is VAVJMLZPROLNNW-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-23(14-16-8-6-5-7-9-16)22(28)25(2)20(21(27)26(23)3)13-18-12-19(31(4,29)30)11-10-17(18)15-24/h5-13H,14H2,1-4H3/b20-13-.
What are the key properties of 2-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-methylsulfonylbenzonitrile?
2-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-methylsulfonylbenzonitrile has a molecular weight of 437.52 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(5-benzyl-1,4,5-trimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-methylsulfonylbenzonitrile is sourced from PubChem (CID 68790867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).