2,4,6-trimethyl-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

C24H33N3O3S — CID 46319234

IUPAC2,4,6-trimethyl-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCc1ccc(CN(CCC(=O)N2CCNCC2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C24H33N3O3S/c1-18-5-7-22(8-6-18)17-27(12-9-23(28)26-13-10-25-11-14-26)31(29,30)24-20(3)15-19(2)16-21(24)4/h5-8,15-16,25H,9-14,17H2,1-4H3
InChIKeyRHXQUCABYIGBCL-UHFFFAOYSA-N
MW443.61 g/mol
LogP2.93
Rot. Bonds7

About 2,4,6-trimethyl-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

2,4,6-trimethyl-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 46319234) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID46319234
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name2,4,6-trimethyl-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCc1ccc(CN(CCC(=O)N2CCNCC2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C24H33N3O3S/c1-18-5-7-22(8-6-18)17-27(12-9-23(28)26-13-10-25-11-14-26)31(29,30)24-20(3)15-19(2)16-21(24)4/h5-8,15-16,25H,9-14,17H2,1-4H3
InChIKeyRHXQUCABYIGBCL-UHFFFAOYSA-N
XLogP2.93
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776101
N-[(2-methoxyphenyl)methyl]-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319214
2,4,6-trimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776395
5-chloro-2-methoxy-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319242
2,4,6-trimethyl-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788395
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-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 146071274
N-(2-methoxyethyl)-2,4,6-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934351
N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113138968
2,4,6-trimethyl-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788622
4-ethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319337
4-ethyl-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056549

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (CID 46319234) is 2,4,6-trimethyl-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is Cc1ccc(CN(CCC(=O)N2CCNCC2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of 2,4,6-trimethyl-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is RHXQUCABYIGBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-18-5-7-22(8-6-18)17-27(12-9-23(28)26-13-10-25-11-14-26)31(29,30)24-20(3)15-19(2)16-21(24)4/h5-8,15-16,25H,9-14,17H2,1-4H3.
What are the key properties of 2,4,6-trimethyl-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
2,4,6-trimethyl-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 443.61 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 46319234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).