N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

C24H40N4O3S — CID 50776294

IUPACN-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CC(C)CC(C)C2)c1
InChIInChI=1S/C24H40N4O3S/c1-19-5-6-22(4)23(16-19)32(30,31)28(10-7-24(29)27-11-8-25-9-12-27)14-13-26-17-20(2)15-21(3)18-26/h5-6,16,20-21,25H,7-15,17-18H2,1-4H3
InChIKeyDGNXAINXYVEUIR-UHFFFAOYSA-N
MW464.68 g/mol
LogP2.09
Rot. Bonds8

About N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 50776294) has the molecular formula C24H40N4O3S and a molecular weight of 464.68 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID50776294
Molecular FormulaC24H40N4O3S
Molecular Weight464.68 g/mol
Exact Mass464.28
IUPAC NameN-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CC(C)CC(C)C2)c1
InChIInChI=1S/C24H40N4O3S/c1-19-5-6-22(4)23(16-19)32(30,31)28(10-7-24(29)27-11-8-25-9-12-27)14-13-26-17-20(2)15-21(3)18-26/h5-6,16,20-21,25H,7-15,17-18H2,1-4H3
InChIKeyDGNXAINXYVEUIR-UHFFFAOYSA-N
XLogP2.09
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.68
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 94074212
2,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788465
2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-propylbenzenesulfonamide
CID 50788516
N-cyclopropyl-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50775906
2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 94073807
2,5-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 94073808
2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056667
2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056640
N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 98698054
N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 98746975
N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 93056298

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (CID 50776294) is N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CC(C)CC(C)C2)c1.
What is the InChIKey of N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is DGNXAINXYVEUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O3S/c1-19-5-6-22(4)23(16-19)32(30,31)28(10-7-24(29)27-11-8-25-9-12-27)14-13-26-17-20(2)15-21(3)18-26/h5-6,16,20-21,25H,7-15,17-18H2,1-4H3.
What are the key properties of N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 464.68 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 50776294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).