1-[(4-bromophenyl)sulfonylmethyl]-4-(2,2-dimethylpropanoyl)piperazin-2-one

C16H21BrN2O4S — CID 156684487

IUPAC1-[(4-bromophenyl)sulfonylmethyl]-4-(2,2-dimethylpropanoyl)piperazin-2-one
SMILESCC(C)(C)C(=O)N1CCN(CS(=O)(=O)c2ccc(Br)cc2)C(=O)C1
InChIInChI=1S/C16H21BrN2O4S/c1-16(2,3)15(21)18-8-9-19(14(20)10-18)11-24(22,23)13-6-4-12(17)5-7-13/h4-7H,8-11H2,1-3H3
InChIKeyGJTOZVZZZJDYID-UHFFFAOYSA-N
MW417.33 g/mol
LogP1.90
Rot. Bonds3

About 1-[(4-bromophenyl)sulfonylmethyl]-4-(2,2-dimethylpropanoyl)piperazin-2-one

1-[(4-bromophenyl)sulfonylmethyl]-4-(2,2-dimethylpropanoyl)piperazin-2-one (PubChem CID 156684487) has the molecular formula C16H21BrN2O4S and a molecular weight of 417.33 g/mol. Its IUPAC name is 1-[(4-bromophenyl)sulfonylmethyl]-4-(2,2-dimethylpropanoyl)piperazin-2-one.

Molecular Properties

Compound Name1-[(4-bromophenyl)sulfonylmethyl]-4-(2,2-dimethylpropanoyl)piperazin-2-one
PubChem CID156684487
Molecular FormulaC16H21BrN2O4S
Molecular Weight417.33 g/mol
Exact Mass416.04
IUPAC Name1-[(4-bromophenyl)sulfonylmethyl]-4-(2,2-dimethylpropanoyl)piperazin-2-one
SMILESCC(C)(C)C(=O)N1CCN(CS(=O)(=O)c2ccc(Br)cc2)C(=O)C1
InChIInChI=1S/C16H21BrN2O4S/c1-16(2,3)15(21)18-8-9-19(14(20)10-18)11-24(22,23)13-6-4-12(17)5-7-13/h4-7H,8-11H2,1-3H3
InChIKeyGJTOZVZZZJDYID-UHFFFAOYSA-N
XLogP1.90
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4-bromophenyl)sulfonylmethyl]-4-(2,2-dimethylpropanoyl)piperazin-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

Related Compounds

3-[(4-bromophenyl)sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]propanamide
CID 3238751
1-[4-[2-(4-Bromophenyl)sulfonylethyl]piperazin-1-yl]ethanone
CID 8904114
Cambridge id 7032711
CID 1329595
3-(4-Bromobenzenesulfonyl)-1-(2-methylpiperidin-1-YL)propan-1-one
CID 4293407
3-(4-Bromophenyl)sulfonyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 4655622
4-(4-Bromo-3-fluorophenyl)sulfonyl-1,3,3-trimethylpiperazin-2-one
CID 103748835
4-(4-Bromo-2-fluorophenyl)sulfonyl-1,3,3-trimethylpiperazin-2-one
CID 116528735
4-bromo-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 1299084
1-[4-(4-Bromophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 2547398
3-(4-Bromophenyl)sulfonyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one
CID 4089360
4-bromo-N-methyl-N-[2-oxo-2-(4-thiomorpholinyl)ethyl]benzenesulfonamide
CID 27234339
N-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-3-yl]propanamide
CID 51130060

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)sulfonylmethyl]-4-(2,2-dimethylpropanoyl)piperazin-2-one?
The IUPAC name of 1-[(4-bromophenyl)sulfonylmethyl]-4-(2,2-dimethylpropanoyl)piperazin-2-one (CID 156684487) is 1-[(4-bromophenyl)sulfonylmethyl]-4-(2,2-dimethylpropanoyl)piperazin-2-one.
What is the SMILES notation for 1-[(4-bromophenyl)sulfonylmethyl]-4-(2,2-dimethylpropanoyl)piperazin-2-one?
The canonical SMILES for 1-[(4-bromophenyl)sulfonylmethyl]-4-(2,2-dimethylpropanoyl)piperazin-2-one is CC(C)(C)C(=O)N1CCN(CS(=O)(=O)c2ccc(Br)cc2)C(=O)C1.
What is the InChIKey of 1-[(4-bromophenyl)sulfonylmethyl]-4-(2,2-dimethylpropanoyl)piperazin-2-one?
The InChIKey is GJTOZVZZZJDYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O4S/c1-16(2,3)15(21)18-8-9-19(14(20)10-18)11-24(22,23)13-6-4-12(17)5-7-13/h4-7H,8-11H2,1-3H3.
What are the key properties of 1-[(4-bromophenyl)sulfonylmethyl]-4-(2,2-dimethylpropanoyl)piperazin-2-one?
1-[(4-bromophenyl)sulfonylmethyl]-4-(2,2-dimethylpropanoyl)piperazin-2-one has a molecular weight of 417.33 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)sulfonylmethyl]-4-(2,2-dimethylpropanoyl)piperazin-2-one is sourced from PubChem (CID 156684487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).