2,4,5-trimethyl-N-(3-methylbutyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

C20H33N3O3S — CID 50788615

IUPAC2,4,5-trimethyl-N-(3-methylbutyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(CCC(C)C)CC(=O)N2CCNCC2)cc1C
InChIInChI=1S/C20H33N3O3S/c1-15(2)6-9-23(14-20(24)22-10-7-21-8-11-22)27(25,26)19-13-17(4)16(3)12-18(19)5/h12-13,15,21H,6-11,14H2,1-5H3
InChIKeyLFZRDHIJIDOGHP-UHFFFAOYSA-N
MW395.57 g/mol
LogP2.08
Rot. Bonds7

About 2,4,5-trimethyl-N-(3-methylbutyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

2,4,5-trimethyl-N-(3-methylbutyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (PubChem CID 50788615) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is 2,4,5-trimethyl-N-(3-methylbutyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trimethyl-N-(3-methylbutyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
PubChem CID50788615
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC Name2,4,5-trimethyl-N-(3-methylbutyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(CCC(C)C)CC(=O)N2CCNCC2)cc1C
InChIInChI=1S/C20H33N3O3S/c1-15(2)6-9-23(14-20(24)22-10-7-21-8-11-22)27(25,26)19-13-17(4)16(3)12-18(19)5/h12-13,15,21H,6-11,14H2,1-5H3
InChIKeyLFZRDHIJIDOGHP-UHFFFAOYSA-N
XLogP2.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,4,5-trimethyl-N-(3-methylbutyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide 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

2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 146058787
2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 92501993
N-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146071389
2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 146065521
2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-propylbenzenesulfonamide
CID 50788516
N-butyl-2,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934409
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788524
2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide
CID 146056567
N-(3-methoxypropyl)-2,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788423
2,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide
CID 50788654
2,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788465
2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056667

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-N-(3-methylbutyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 2,4,5-trimethyl-N-(3-methylbutyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (CID 50788615) is 2,4,5-trimethyl-N-(3-methylbutyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 2,4,5-trimethyl-N-(3-methylbutyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 2,4,5-trimethyl-N-(3-methylbutyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(CCC(C)C)CC(=O)N2CCNCC2)cc1C.
What is the InChIKey of 2,4,5-trimethyl-N-(3-methylbutyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The InChIKey is LFZRDHIJIDOGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-15(2)6-9-23(14-20(24)22-10-7-21-8-11-22)27(25,26)19-13-17(4)16(3)12-18(19)5/h12-13,15,21H,6-11,14H2,1-5H3.
What are the key properties of 2,4,5-trimethyl-N-(3-methylbutyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
2,4,5-trimethyl-N-(3-methylbutyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide has a molecular weight of 395.57 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-N-(3-methylbutyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 50788615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).