N-[1-[1-[6-[2-[6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide

C31H44ClN5O4S — CID 58035035

About N-[1-[1-[6-[2-[6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide

N-[1-[1-[6-[2-[6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide (PubChem CID 58035035) has the molecular formula C31H44ClN5O4S and a molecular weight of 618.24 g/mol. Its IUPAC name is N-[1-[1-[6-[2-[6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[1-[6-[2-[6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
• PubChem CID: 58035035
• Molecular Formula: C31H44ClN5O4S
• Molecular Weight: 618.24 g/mol
• Exact Mass: 617.28
• IUPAC Name: N-[1-[1-[6-[2-[6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
• SMILES: Cc1c(CCC2CCCC(c3ccc(Cl)cc3)O2)ncnc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1
• InChI: InChI=1S/C31H44ClN5O4S/c1-22-28(12-11-27-5-4-6-29(41-27)23-7-9-24(32)10-8-23)33-21-34-30(22)31(38)37-19-15-26(16-20-37)36-17-13-25(14-18-36)35(2)42(3,39)40/h7-10,21,25-27,29H,4-6,11-20H2,1-3H3
• InChIKey: PLIFZOQUWHFZKV-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 95.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.24
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[6-[2-[6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[1-[1-[6-[2-[6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide (CID 58035035) is N-[1-[1-[6-[2-[6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[1-[1-[6-[2-[6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[1-[1-[6-[2-[6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide is Cc1c(CCC2CCCC(c3ccc(Cl)cc3)O2)ncnc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1.

What is the InChIKey of N-[1-[1-[6-[2-[6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?

The InChIKey is PLIFZOQUWHFZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClN5O4S/c1-22-28(12-11-27-5-4-6-29(41-27)23-7-9-24(32)10-8-23)33-21-34-30(22)31(38)37-19-15-26(16-20-37)36-17-13-25(14-18-36)35(2)42(3,39)40/h7-10,21,25-27,29H,4-6,11-20H2,1-3H3.

What are the key properties of N-[1-[1-[6-[2-[6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?

N-[1-[1-[6-[2-[6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide has a molecular weight of 618.24 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[6-[2-[6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58035035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).