4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide

C22H36N4O3S — CID 50775815

IUPAC4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCN2CCCCC2)CCC(=O)N2CCNCC2)cc1
InChIInChI=1S/C22H36N4O3S/c1-20-6-8-21(9-7-20)30(28,29)26(16-5-15-24-13-3-2-4-14-24)17-10-22(27)25-18-11-23-12-19-25/h6-9,23H,2-5,10-19H2,1H3
InChIKeyGVENUZIBHYCJEO-UHFFFAOYSA-N
MW436.62 g/mol
LogP1.68
Rot. Bonds9

About 4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide

4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide (PubChem CID 50775815) has the molecular formula C22H36N4O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is 4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
PubChem CID50775815
Molecular FormulaC22H36N4O3S
Molecular Weight436.62 g/mol
Exact Mass436.25
IUPAC Name4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCN2CCCCC2)CCC(=O)N2CCNCC2)cc1
InChIInChI=1S/C22H36N4O3S/c1-20-6-8-21(9-7-20)30(28,29)26(16-5-15-24-13-3-2-4-14-24)17-10-22(27)25-18-11-23-12-19-25/h6-9,23H,2-5,10-19H2,1H3
InChIKeyGVENUZIBHYCJEO-UHFFFAOYSA-N
XLogP1.68
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 50775980
3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 50775848
3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056719
4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056747
N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 100893985
4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056610
N-cycloheptyl-4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50775957
N-[3-(4-methylpiperazin-1-yl)propyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056695
4-ethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 50788442
N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide
CID 50775970
4-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 46319212
4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide
CID 50776125

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide (CID 50775815) is 4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCCN2CCCCC2)CCC(=O)N2CCNCC2)cc1.
What is the InChIKey of 4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide?
The InChIKey is GVENUZIBHYCJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3S/c1-20-6-8-21(9-7-20)30(28,29)26(16-5-15-24-13-3-2-4-14-24)17-10-22(27)25-18-11-23-12-19-25/h6-9,23H,2-5,10-19H2,1H3.
What are the key properties of 4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide?
4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide has a molecular weight of 436.62 g/mol, XLogP of 1.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 50775815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).