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

C22H36N4O3S — CID 94074212

IUPACN-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESC[C@@H]1C[C@@H](C)CN(CCN(CCC(=O)N2CCNCC2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H36N4O3S/c1-19-16-20(2)18-24(17-19)14-15-26(30(28,29)21-6-4-3-5-7-21)11-8-22(27)25-12-9-23-10-13-25/h3-7,19-20,23H,8-18H2,1-2H3/t19-,20-/m1/s1
InChIKeyCMLVZGJKMVGNKO-WOJBJXKFSA-N
MW436.62 g/mol
LogP1.48
Rot. Bonds8

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

N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 94074212) has the molecular formula C22H36N4O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID94074212
Molecular FormulaC22H36N4O3S
Molecular Weight436.62 g/mol
Exact Mass436.25
IUPAC NameN-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESC[C@@H]1C[C@@H](C)CN(CCN(CCC(=O)N2CCNCC2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H36N4O3S/c1-19-16-20(2)18-24(17-19)14-15-26(30(28,29)21-6-4-3-5-7-21)11-8-22(27)25-12-9-23-10-13-25/h3-7,19-20,23H,8-18H2,1-2H3/t19-,20-/m1/s1
InChIKeyCMLVZGJKMVGNKO-WOJBJXKFSA-N
XLogP1.48
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide
CID 50775970
N-(3-oxo-3-piperazin-1-ylpropyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 46319302
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-(3,5-dimethylpiperidin-1-yl)ethyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776294
N-[3-(4-methylpiperazin-1-yl)propyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056695
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776219
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776578
3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 50775848
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-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 50775815
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150
3-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056759

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (CID 94074212) is N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is C[C@@H]1C[C@@H](C)CN(CCN(CCC(=O)N2CCNCC2)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is CMLVZGJKMVGNKO-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H36N4O3S/c1-19-16-20(2)18-24(17-19)14-15-26(30(28,29)21-6-4-3-5-7-21)11-8-22(27)25-12-9-23-10-13-25/h3-7,19-20,23H,8-18H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 436.62 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 94074212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).