2,4,6-trimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

C23H39N5O3S — CID 50776395

IUPAC2,4,6-trimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CCN(C)CC2)c(C)c1
InChIInChI=1S/C23H39N5O3S/c1-19-17-20(2)23(21(3)18-19)32(30,31)28(16-15-26-13-11-25(4)12-14-26)8-5-22(29)27-9-6-24-7-10-27/h17-18,24H,5-16H2,1-4H3
InChIKeyMGBNWEHOYJKURR-UHFFFAOYSA-N
MW465.66 g/mol
LogP0.67
Rot. Bonds8

About 2,4,6-trimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

2,4,6-trimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 50776395) has the molecular formula C23H39N5O3S and a molecular weight of 465.66 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID50776395
Molecular FormulaC23H39N5O3S
Molecular Weight465.66 g/mol
Exact Mass465.28
IUPAC Name2,4,6-trimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CCN(C)CC2)c(C)c1
InChIInChI=1S/C23H39N5O3S/c1-19-17-20(2)23(21(3)18-19)32(30,31)28(16-15-26-13-11-25(4)12-14-26)8-5-22(29)27-9-6-24-7-10-27/h17-18,24H,5-16H2,1-4H3
InChIKeyMGBNWEHOYJKURR-UHFFFAOYSA-N
XLogP0.67
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-butyl-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776101
2,4,6-trimethyl-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319234
3,4-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056782
2,4,6-trimethyl-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788622
2,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788465
2,4,6-trimethyl-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788395
N-[(2-methoxyphenyl)methyl]-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319214
N-(2-methoxyethyl)-2,4,6-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934351
N-[3-(4-methylpiperazin-1-yl)propyl]-N-(3-oxo-3-piperazin-1-ylpropyl)ethanesulfonamide
CID 50775977
3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 50775848
N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776294

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (CID 50776395) is 2,4,6-trimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CCN(C)CC2)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is MGBNWEHOYJKURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O3S/c1-19-17-20(2)23(21(3)18-19)32(30,31)28(16-15-26-13-11-25(4)12-14-26)8-5-22(29)27-9-6-24-7-10-27/h17-18,24H,5-16H2,1-4H3.
What are the key properties of 2,4,6-trimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
2,4,6-trimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 465.66 g/mol, XLogP of 0.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 50776395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).