N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

C25H42N4O3S — CID 98698054

About N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 98698054) has the molecular formula C25H42N4O3S and a molecular weight of 478.70 g/mol. Its IUPAC name is N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
• PubChem CID: 98698054
• Molecular Formula: C25H42N4O3S
• Molecular Weight: 478.70 g/mol
• Exact Mass: 478.30
• IUPAC Name: N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
• SMILES: Cc1cc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2[C@H](C)CCC[C@H]2C)cc1C
• InChI: InChI=1S/C25H42N4O3S/c1-19-17-21(3)24(18-20(19)2)33(31,32)28(12-9-25(30)27-13-10-26-11-14-27)15-16-29-22(4)7-6-8-23(29)5/h17-18,22-23,26H,6-16H2,1-5H3/t22-,23-/m1/s1
• InChIKey: MAMUURZQARGRPT-DHIUTWEWSA-N
• XLogP: 2.69
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.70
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?

The IUPAC name of N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (CID 98698054) is N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.

What is the SMILES notation for N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?

The canonical SMILES for N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2[C@H](C)CCC[C@H]2C)cc1C.

What is the InChIKey of N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?

The InChIKey is MAMUURZQARGRPT-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H42N4O3S/c1-19-17-21(3)24(18-20(19)2)33(31,32)28(12-9-25(30)27-13-10-26-11-14-27)15-16-29-22(4)7-6-8-23(29)5/h17-18,22-23,26H,6-16H2,1-5H3/t22-,23-/m1/s1.

What are the key properties of N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?

N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 478.70 g/mol, XLogP of 2.69, 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]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 98698054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).