N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

C23H38N4O3S — CID 98746975

IUPACN-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)N(CCC(=O)N1CCNCC1)CCN1[C@H](C)CCC[C@H]1C
InChIInChI=1S/C23H38N4O3S/c1-19-7-4-5-10-22(19)31(29,30)26(14-11-23(28)25-15-12-24-13-16-25)17-18-27-20(2)8-6-9-21(27)3/h4-5,7,10,20-21,24H,6,8-9,11-18H2,1-3H3/t20-,21-/m1/s1
InChIKeyGBCZZWVHMDOYMB-NHCUHLMSSA-N
MW450.65 g/mol
LogP2.07
Rot. Bonds8

About N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 98746975) has the molecular formula C23H38N4O3S and a molecular weight of 450.65 g/mol. Its IUPAC name is N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID98746975
Molecular FormulaC23H38N4O3S
Molecular Weight450.65 g/mol
Exact Mass450.27
IUPAC NameN-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)N(CCC(=O)N1CCNCC1)CCN1[C@H](C)CCC[C@H]1C
InChIInChI=1S/C23H38N4O3S/c1-19-7-4-5-10-22(19)31(29,30)26(14-11-23(28)25-15-12-24-13-16-25)17-18-27-20(2)8-6-9-21(27)3/h4-5,7,10,20-21,24H,6,8-9,11-18H2,1-3H3/t20-,21-/m1/s1
InChIKeyGBCZZWVHMDOYMB-NHCUHLMSSA-N
XLogP2.07
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 93056298
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]-4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 100893985
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776219
2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide
CID 50776046
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776578
2,4,5-trimethyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 94074165
3,4-dimethyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 98746970
N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776294
2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056648
N-benzyl-2-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934319
N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 94074212

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (CID 98746975) is N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is Cc1ccccc1S(=O)(=O)N(CCC(=O)N1CCNCC1)CCN1[C@H](C)CCC[C@H]1C.
What is the InChIKey of N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is GBCZZWVHMDOYMB-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H38N4O3S/c1-19-7-4-5-10-22(19)31(29,30)26(14-11-23(28)25-15-12-24-13-16-25)17-18-27-20(2)8-6-9-21(27)3/h4-5,7,10,20-21,24H,6,8-9,11-18H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 450.65 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 98746975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).