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

C23H38N4O3S — CID 50776219

IUPACN-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2C(C)CCCC2C)c1
InChIInChI=1S/C23H38N4O3S/c1-19-6-4-9-22(18-19)31(29,30)26(13-10-23(28)25-14-11-24-12-15-25)16-17-27-20(2)7-5-8-21(27)3/h4,6,9,18,20-21,24H,5,7-8,10-17H2,1-3H3
InChIKeyMAXHJJDUZNDULX-UHFFFAOYSA-N
MW450.65 g/mol
LogP2.07
Rot. Bonds8

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

N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 50776219) has the molecular formula C23H38N4O3S and a molecular weight of 450.65 g/mol. Its IUPAC name is N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID50776219
Molecular FormulaC23H38N4O3S
Molecular Weight450.65 g/mol
Exact Mass450.27
IUPAC NameN-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2C(C)CCCC2C)c1
InChIInChI=1S/C23H38N4O3S/c1-19-6-4-9-22(18-19)31(29,30)26(13-10-23(28)25-14-11-24-12-15-25)16-17-27-20(2)7-5-8-21(27)3/h4,6,9,18,20-21,24H,5,7-8,10-17H2,1-3H3
InChIKeyMAXHJJDUZNDULX-UHFFFAOYSA-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-(2,6-dimethylpiperidin-1-yl)ethyl]-3-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776578
N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 100893985
3-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056759
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
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]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 98698054
3,4-dimethyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 98746970
3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide
CID 50775862
N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 94074212
N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide
CID 50775970
2,4,5-trimethyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 94074165

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (CID 50776219) is N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is Cc1cccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2C(C)CCCC2C)c1.
What is the InChIKey of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is MAXHJJDUZNDULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3S/c1-19-6-4-9-22(18-19)31(29,30)26(13-10-23(28)25-14-11-24-12-15-25)16-17-27-20(2)7-5-8-21(27)3/h4,6,9,18,20-21,24H,5,7-8,10-17H2,1-3H3.
What are the key properties of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-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-(2,6-dimethylpiperidin-1-yl)ethyl]-3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 50776219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).