2-[1-(4-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 70954898

IUPAC2-[1-(4-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
SMILESCOc1ccc(S(=O)(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cccc(c3)Nc3ncc(C)c(n3)N4)CC2)cc1
InChIInChI=1S/C33H36N6O4S/c1-22-21-34-33-36-26-5-3-4-23(18-26)6-7-25-20-27(35-32(22)38-33)8-13-30(25)37-31(40)19-24-14-16-39(17-15-24)44(41,42)29-11-9-28(43-2)10-12-29/h3-5,8-13,18,20-21,24H,6-7,14-17,19H2,1-2H3,(H,37,40)(H2,34,35,36,38)
InChIKeyOXEXGMXMNIUZBA-UHFFFAOYSA-N
MW612.76 g/mol
LogP5.81
Rot. Bonds6

About 2-[1-(4-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-(4-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 70954898) has the molecular formula C33H36N6O4S and a molecular weight of 612.76 g/mol. Its IUPAC name is 2-[1-(4-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 Name2-[1-(4-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 CID70954898
Molecular FormulaC33H36N6O4S
Molecular Weight612.76 g/mol
Exact Mass612.25
IUPAC Name2-[1-(4-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
SMILESCOc1ccc(S(=O)(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cccc(c3)Nc3ncc(C)c(n3)N4)CC2)cc1
InChIInChI=1S/C33H36N6O4S/c1-22-21-34-33-36-26-5-3-4-23(18-26)6-7-25-20-27(35-32(22)38-33)8-13-30(25)37-31(40)19-24-14-16-39(17-15-24)44(41,42)29-11-9-28(43-2)10-12-29/h3-5,8-13,18,20-21,24H,6-7,14-17,19H2,1-2H3,(H,37,40)(H2,34,35,36,38)
InChIKeyOXEXGMXMNIUZBA-UHFFFAOYSA-N
XLogP5.81
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.76
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[1-(4-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-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-(4-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 70954898) is 2-[1-(4-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-(4-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-(4-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 COc1ccc(S(=O)(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cccc(c3)Nc3ncc(C)c(n3)N4)CC2)cc1.
What is the InChIKey of 2-[1-(4-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 OXEXGMXMNIUZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O4S/c1-22-21-34-33-36-26-5-3-4-23(18-26)6-7-25-20-27(35-32(22)38-33)8-13-30(25)37-31(40)19-24-14-16-39(17-15-24)44(41,42)29-11-9-28(43-2)10-12-29/h3-5,8-13,18,20-21,24H,6-7,14-17,19H2,1-2H3,(H,37,40)(H2,34,35,36,38).
What are the key properties of 2-[1-(4-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-(4-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-(4-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 70954898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).