N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C22H27N5O3S — CID 122318390

About N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 122318390) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

• Compound Name: N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
• PubChem CID: 122318390
• Molecular Formula: C22H27N5O3S
• Molecular Weight: 441.56 g/mol
• Exact Mass: 441.18
• IUPAC Name: N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
• SMILES: Cc1cc(N2CCCCC2)nc(CNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)n1
• InChI: InChI=1S/C22H27N5O3S/c1-15-11-20(26-8-3-2-4-9-26)25-19(24-15)14-23-31(29,30)18-12-16-5-6-21(28)27-10-7-17(13-18)22(16)27/h11-13,23H,2-10,14H2,1H3
• InChIKey: AJKAGVDLNLYKCO-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.56
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The IUPAC name of N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 122318390) is N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

What is the SMILES notation for N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The canonical SMILES for N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is Cc1cc(N2CCCCC2)nc(CNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)n1.

What is the InChIKey of N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The InChIKey is AJKAGVDLNLYKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-15-11-20(26-8-3-2-4-9-26)25-19(24-15)14-23-31(29,30)18-12-16-5-6-21(28)27-10-7-17(13-18)22(16)27/h11-13,23H,2-10,14H2,1H3.

What are the key properties of N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 441.56 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 122318390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).