N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide

C36H44N4O8S — CID 11721724

About N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide

N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide (PubChem CID 11721724) has the molecular formula C36H44N4O8S and a molecular weight of 692.84 g/mol. Its IUPAC name is N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide
• PubChem CID: 11721724
• Molecular Formula: C36H44N4O8S
• Molecular Weight: 692.84 g/mol
• Exact Mass: 692.29
• IUPAC Name: N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide
• SMILES: COc1cc(-c2cncc(CN(C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)S(C)(=O)=O)c2)cc(OC)c1OC
• InChI: InChI=1S/C36H44N4O8S/c1-43-31-16-26(17-32(44-2)35(31)47-5)28-14-25(20-37-21-28)23-40(49(7,41)42)29-9-12-39(13-10-29)22-24-8-11-38-30(15-24)27-18-33(45-3)36(48-6)34(19-27)46-4/h8,11,14-21,29H,9-10,12-13,22-23H2,1-7H3
• InChIKey: MCISVMBCQDCWEZ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 121.78 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.84
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide?

The IUPAC name of N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide (CID 11721724) is N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide.

What is the SMILES notation for N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide?

The canonical SMILES for N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide is COc1cc(-c2cncc(CN(C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)S(C)(=O)=O)c2)cc(OC)c1OC.

What is the InChIKey of N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide?

The InChIKey is MCISVMBCQDCWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O8S/c1-43-31-16-26(17-32(44-2)35(31)47-5)28-14-25(20-37-21-28)23-40(49(7,41)42)29-9-12-39(13-10-29)22-24-8-11-38-30(15-24)27-18-33(45-3)36(48-6)34(19-27)46-4/h8,11,14-21,29H,9-10,12-13,22-23H2,1-7H3.

What are the key properties of N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide?

N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide has a molecular weight of 692.84 g/mol, XLogP of 5.29, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 11721724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).