2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide

C33H36N6O4S — CID 70954799

About 2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide

2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide (PubChem CID 70954799) has the molecular formula C33H36N6O4S and a molecular weight of 612.76 g/mol. Its IUPAC name is 2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide
• PubChem CID: 70954799
• Molecular Formula: C33H36N6O4S
• Molecular Weight: 612.76 g/mol
• Exact Mass: 612.25
• IUPAC Name: 2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide
• SMILES: COc1cccc(S(=O)(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cccc(c3)Nc3ncc(C)c(n3)N4)CC2)c1
• InChI: InChI=1S/C33H36N6O4S/c1-22-21-34-33-36-26-6-3-5-23(17-26)9-10-25-19-27(35-32(22)38-33)11-12-30(25)37-31(40)18-24-13-15-39(16-14-24)44(41,42)29-8-4-7-28(20-29)43-2/h3-8,11-12,17,19-21,24H,9-10,13-16,18H2,1-2H3,(H,37,40)(H2,34,35,36,38)
• InChIKey: NITSLPGIEBWAJU-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.76
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide?

The IUPAC name of 2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide (CID 70954799) is 2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide.

What is the SMILES notation for 2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide?

The canonical SMILES for 2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide is COc1cccc(S(=O)(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cccc(c3)Nc3ncc(C)c(n3)N4)CC2)c1.

What is the InChIKey of 2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide?

The InChIKey is NITSLPGIEBWAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O4S/c1-22-21-34-33-36-26-6-3-5-23(17-26)9-10-25-19-27(35-32(22)38-33)11-12-30(25)37-31(40)18-24-13-15-39(16-14-24)44(41,42)29-8-4-7-28(20-29)43-2/h3-8,11-12,17,19-21,24H,9-10,13-16,18H2,1-2H3,(H,37,40)(H2,34,35,36,38).

What are the key properties of 2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide?

2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide has a molecular weight of 612.76 g/mol, XLogP of 5.81, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide is sourced from PubChem (CID 70954799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).