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

C22H36N4O4S — CID 50788622

IUPAC2,4,6-trimethyl-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(CCCN2CCOCC2)CC(=O)N2CCNCC2)c(C)c1
InChIInChI=1S/C22H36N4O4S/c1-18-15-19(2)22(20(3)16-18)31(28,29)26(8-4-7-24-11-13-30-14-12-24)17-21(27)25-9-5-23-6-10-25/h15-16,23H,4-14,17H2,1-3H3
InChIKeyISWUCBZLRUFAFV-UHFFFAOYSA-N
MW452.62 g/mol
LogP0.76
Rot. Bonds8

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

2,4,6-trimethyl-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (PubChem CID 50788622) has the molecular formula C22H36N4O4S and a molecular weight of 452.62 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
PubChem CID50788622
Molecular FormulaC22H36N4O4S
Molecular Weight452.62 g/mol
Exact Mass452.25
IUPAC Name2,4,6-trimethyl-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(CCCN2CCOCC2)CC(=O)N2CCNCC2)c(C)c1
InChIInChI=1S/C22H36N4O4S/c1-18-15-19(2)22(20(3)16-18)31(28,29)26(8-4-7-24-11-13-30-14-12-24)17-21(27)25-9-5-23-6-10-25/h15-16,23H,4-14,17H2,1-3H3
InChIKeyISWUCBZLRUFAFV-UHFFFAOYSA-N
XLogP0.76
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyethyl)-2,4,6-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934351
2,4,6-trimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776395
N-butyl-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776101
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
2,4,6-trimethyl-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319234
N-butyl-2,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934409
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-(4-methylpiperazin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788465
N-(3-methoxypropyl)-2,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788423
2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-propylbenzenesulfonamide
CID 50788516
N-[(3,4-dichlorophenyl)methyl]-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2,4,6-trimethylbenzenesulfonamide
CID 21373537

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (CID 50788622) is 2,4,6-trimethyl-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(CCCN2CCOCC2)CC(=O)N2CCNCC2)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The InChIKey is ISWUCBZLRUFAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O4S/c1-18-15-19(2)22(20(3)16-18)31(28,29)26(8-4-7-24-11-13-30-14-12-24)17-21(27)25-9-5-23-6-10-25/h15-16,23H,4-14,17H2,1-3H3.
What are the key properties of 2,4,6-trimethyl-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
2,4,6-trimethyl-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide has a molecular weight of 452.62 g/mol, XLogP of 0.76, 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-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 50788622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).