4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one

C21H30N4O3S — CID 26404339

IUPAC4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one
SMILESCC(C)Cn1c(CN2CCNC(=O)C2(C)C)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H30N4O3S/c1-16(2)13-25-18(14-24-11-10-22-19(26)21(24,3)4)12-23-20(25)29(27,28)15-17-8-6-5-7-9-17/h5-9,12,16H,10-11,13-15H2,1-4H3,(H,22,26)
InChIKeyFDQGGMARDRYAJU-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.22
Rot. Bonds7

About 4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one

4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one (PubChem CID 26404339) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one
PubChem CID26404339
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one
SMILESCC(C)Cn1c(CN2CCNC(=O)C2(C)C)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H30N4O3S/c1-16(2)13-25-18(14-24-11-10-22-19(26)21(24,3)4)12-23-20(25)29(27,28)15-17-8-6-5-7-9-17/h5-9,12,16H,10-11,13-15H2,1-4H3,(H,22,26)
InChIKeyFDQGGMARDRYAJU-UHFFFAOYSA-N
XLogP2.22
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one (CID 26404339) is 4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one is CC(C)Cn1c(CN2CCNC(=O)C2(C)C)cnc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is FDQGGMARDRYAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-16(2)13-25-18(14-24-11-10-22-19(26)21(24,3)4)12-23-20(25)29(27,28)15-17-8-6-5-7-9-17/h5-9,12,16H,10-11,13-15H2,1-4H3,(H,22,26).
What are the key properties of 4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one?
4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 418.56 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 26404339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).