N-butyl-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

C20H33N3O3S — CID 50776101

IUPACN-butyl-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCCCCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C20H33N3O3S/c1-5-6-10-23(11-7-19(24)22-12-8-21-9-13-22)27(25,26)20-17(3)14-16(2)15-18(20)4/h14-15,21H,5-13H2,1-4H3
InChIKeyQVWKCRZDPQFZLR-UHFFFAOYSA-N
MW395.57 g/mol
LogP2.22
Rot. Bonds8

About N-butyl-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

N-butyl-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 50776101) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is N-butyl-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID50776101
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC NameN-butyl-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCCCCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C20H33N3O3S/c1-5-6-10-23(11-7-19(24)22-12-8-21-9-13-22)27(25,26)20-17(3)14-16(2)15-18(20)4/h14-15,21H,5-13H2,1-4H3
InChIKeyQVWKCRZDPQFZLR-UHFFFAOYSA-N
XLogP2.22
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4,6-trimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776395
2,4,6-trimethyl-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319234
N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 98698042
N-[(2-methoxyphenyl)methyl]-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319214
2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide
CID 50776046
N-(2-methoxyethyl)-2,4,6-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934351
N-butyl-2,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934409
2,4,6-trimethyl-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788622
N-butyl-N-(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide
CID 61448329
N,N-dihexyl-2,4,6-trimethylbenzenesulfonamide
CID 19682365
2,4,6-trimethyl-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788395
N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide
CID 50775970

Frequently Asked Questions

What is the IUPAC name of N-butyl-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of N-butyl-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (CID 50776101) is N-butyl-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for N-butyl-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for N-butyl-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is CCCCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of N-butyl-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is QVWKCRZDPQFZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-5-6-10-23(11-7-19(24)22-12-8-21-9-13-22)27(25,26)20-17(3)14-16(2)15-18(20)4/h14-15,21H,5-13H2,1-4H3.
What are the key properties of N-butyl-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
N-butyl-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 395.57 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 50776101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).