2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[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

C32H35N7O4S — CID 70954901

IUPAC2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[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
SMILESCOc1cccc(S(=O)(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(C)c(n3)N4)CC2)c1
InChIInChI=1S/C32H35N7O4S/c1-21-18-34-32-36-26-14-23(19-33-20-26)6-7-24-16-25(35-31(21)38-32)8-9-29(24)37-30(40)15-22-10-12-39(13-11-22)44(41,42)28-5-3-4-27(17-28)43-2/h3-5,8-9,14,16-20,22H,6-7,10-13,15H2,1-2H3,(H,37,40)(H2,34,35,36,38)
InChIKeyBPUUKUULQAQUHK-UHFFFAOYSA-N
MW613.74 g/mol
LogP5.20
Rot. Bonds6

About 2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[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-2,4,8,18,22-pentazatetracyclo[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 70954901) has the molecular formula C32H35N7O4S and a molecular weight of 613.74 g/mol. Its IUPAC name is 2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[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-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[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 CID70954901
Molecular FormulaC32H35N7O4S
Molecular Weight613.74 g/mol
Exact Mass613.25
IUPAC Name2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[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
SMILESCOc1cccc(S(=O)(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(C)c(n3)N4)CC2)c1
InChIInChI=1S/C32H35N7O4S/c1-21-18-34-32-36-26-14-23(19-33-20-26)6-7-24-16-25(35-31(21)38-32)8-9-29(24)37-30(40)15-22-10-12-39(13-11-22)44(41,42)28-5-3-4-27(17-28)43-2/h3-5,8-9,14,16-20,22H,6-7,10-13,15H2,1-2H3,(H,37,40)(H2,34,35,36,38)
InChIKeyBPUUKUULQAQUHK-UHFFFAOYSA-N
XLogP5.20
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.74
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[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-2,4,8,18,22-pentazatetracyclo[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 70954901) is 2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[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-2,4,8,18,22-pentazatetracyclo[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-2,4,8,18,22-pentazatetracyclo[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)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(C)c(n3)N4)CC2)c1.
What is the InChIKey of 2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[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 BPUUKUULQAQUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O4S/c1-21-18-34-32-36-26-14-23(19-33-20-26)6-7-24-16-25(35-31(21)38-32)8-9-29(24)37-30(40)15-22-10-12-39(13-11-22)44(41,42)28-5-3-4-27(17-28)43-2/h3-5,8-9,14,16-20,22H,6-7,10-13,15H2,1-2H3,(H,37,40)(H2,34,35,36,38).
What are the key properties of 2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[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-2,4,8,18,22-pentazatetracyclo[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 613.74 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[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 70954901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).