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

C25H42N4O3S — CID 98698042

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

N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 98698042) has the molecular formula C25H42N4O3S and a molecular weight of 478.70 g/mol. Its IUPAC name is N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
• PubChem CID: 98698042
• Molecular Formula: C25H42N4O3S
• Molecular Weight: 478.70 g/mol
• Exact Mass: 478.30
• IUPAC Name: N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
• SMILES: Cc1cc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2C[C@H](C)C[C@@H](C)C2)c(C)c1
• InChI: InChI=1S/C25H42N4O3S/c1-19-15-22(4)25(23(5)16-19)33(31,32)29(9-6-24(30)28-10-7-26-8-11-28)13-12-27-17-20(2)14-21(3)18-27/h15-16,20-21,26H,6-14,17-18H2,1-5H3/t20-,21-/m1/s1
• InChIKey: LSAFUOCFYAIIIW-NHCUHLMSSA-N
• XLogP: 2.40
• 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	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (CID 98698042) is N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.

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

The canonical SMILES for N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2C[C@H](C)C[C@@H](C)C2)c(C)c1.

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

The InChIKey is LSAFUOCFYAIIIW-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H42N4O3S/c1-19-15-22(4)25(23(5)16-19)33(31,32)29(9-6-24(30)28-10-7-26-8-11-28)13-12-27-17-20(2)14-21(3)18-27/h15-16,20-21,26H,6-14,17-18H2,1-5H3/t20-,21-/m1/s1.

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

N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 478.70 g/mol, XLogP of 2.40, 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]-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 98698042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).