5-[(4-chlorophenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one

C23H27ClN2O3S — CID 19992150

About 5-[(4-chlorophenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one

5-[(4-chlorophenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one (PubChem CID 19992150) has the molecular formula C23H27ClN2O3S and a molecular weight of 447.00 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one
• PubChem CID: 19992150
• Molecular Formula: C23H27ClN2O3S
• Molecular Weight: 447.00 g/mol
• Exact Mass: 446.14
• IUPAC Name: 5-[(4-chlorophenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one
• SMILES: O=C1CC2(CCCCC2Cc2ccc(Cl)cc2)S(=O)(=O)CCN1Cc1cccnc1
• InChI: InChI=1S/C23H27ClN2O3S/c24-21-8-6-18(7-9-21)14-20-5-1-2-10-23(20)15-22(27)26(12-13-30(23,28)29)17-19-4-3-11-25-16-19/h3-4,6-9,11,16,20H,1-2,5,10,12-15,17H2
• InChIKey: MVHJIZIJYSASBN-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 67.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.00
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one?

The IUPAC name of 5-[(4-chlorophenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one (CID 19992150) is 5-[(4-chlorophenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one.

What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one?

The canonical SMILES for 5-[(4-chlorophenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one is O=C1CC2(CCCCC2Cc2ccc(Cl)cc2)S(=O)(=O)CCN1Cc1cccnc1.

What is the InChIKey of 5-[(4-chlorophenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one?

The InChIKey is MVHJIZIJYSASBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3S/c24-21-8-6-18(7-9-21)14-20-5-1-2-10-23(20)15-22(27)26(12-13-30(23,28)29)17-19-4-3-11-25-16-19/h3-4,6-9,11,16,20H,1-2,5,10,12-15,17H2.

What are the key properties of 5-[(4-chlorophenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one?

5-[(4-chlorophenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one has a molecular weight of 447.00 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one is sourced from PubChem (CID 19992150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).