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

C22H35FN4O3S — CID 50776578

IUPACN-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCC1CCCC(C)N1CCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C22H35FN4O3S/c1-18-5-3-6-19(2)27(18)16-15-26(12-9-22(28)25-13-10-24-11-14-25)31(29,30)21-8-4-7-20(23)17-21/h4,7-8,17-19,24H,3,5-6,9-16H2,1-2H3
InChIKeyZCLBSVHXKLJMNR-UHFFFAOYSA-N
MW454.61 g/mol
LogP1.90
Rot. Bonds8

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

N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 50776578) has the molecular formula C22H35FN4O3S and a molecular weight of 454.61 g/mol. Its IUPAC name is N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID50776578
Molecular FormulaC22H35FN4O3S
Molecular Weight454.61 g/mol
Exact Mass454.24
IUPAC NameN-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCC1CCCC(C)N1CCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C22H35FN4O3S/c1-18-5-3-6-19(2)27(18)16-15-26(12-9-22(28)25-13-10-24-11-14-25)31(29,30)21-8-4-7-20(23)17-21/h4,7-8,17-19,24H,3,5-6,9-16H2,1-2H3
InChIKeyZCLBSVHXKLJMNR-UHFFFAOYSA-N
XLogP1.90
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (CID 50776578) is N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is CC1CCCC(C)N1CCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is ZCLBSVHXKLJMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FN4O3S/c1-18-5-3-6-19(2)27(18)16-15-26(12-9-22(28)25-13-10-24-11-14-25)31(29,30)21-8-4-7-20(23)17-21/h4,7-8,17-19,24H,3,5-6,9-16H2,1-2H3.
What are the key properties of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 454.61 g/mol, XLogP of 1.90, 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-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 50776578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).