8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C32H36Cl2N4O4S — CID 25132945

About 8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25132945) has the molecular formula C32H36Cl2N4O4S and a molecular weight of 643.64 g/mol. Its IUPAC name is 8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 25132945
• Molecular Formula: C32H36Cl2N4O4S
• Molecular Weight: 643.64 g/mol
• Exact Mass: 642.18
• IUPAC Name: 8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: O=C1NCN(c2ccccc2)C12CCN(CCOC1(c3ccc(Cl)c(Cl)c3)CCN(S(=O)(=O)c3ccccc3)CC1)CC2
• InChI: InChI=1S/C32H36Cl2N4O4S/c33-28-12-11-25(23-29(28)34)32(15-19-37(20-16-32)43(40,41)27-9-5-2-6-10-27)42-22-21-36-17-13-31(14-18-36)30(39)35-24-38(31)26-7-3-1-4-8-26/h1-12,23H,13-22,24H2,(H,35,39)
• InChIKey: IMAJGQONDPJLSO-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.64
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 25132945) is 8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(CCOC1(c3ccc(Cl)c(Cl)c3)CCN(S(=O)(=O)c3ccccc3)CC1)CC2.

What is the InChIKey of 8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is IMAJGQONDPJLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N4O4S/c33-28-12-11-25(23-29(28)34)32(15-19-37(20-16-32)43(40,41)27-9-5-2-6-10-27)42-22-21-36-17-13-31(14-18-36)30(39)35-24-38(31)26-7-3-1-4-8-26/h1-12,23H,13-22,24H2,(H,35,39).

What are the key properties of 8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 643.64 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25132945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).