ethane;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepan-1-yl]ethanone

C36H56N4O6S — CID 143873746

About ethane;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepan-1-yl]ethanone

ethane;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepan-1-yl]ethanone (PubChem CID 143873746) has the molecular formula C36H56N4O6S and a molecular weight of 672.93 g/mol. Its IUPAC name is ethane;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepan-1-yl]ethanone.

Molecular Properties

• Compound Name: ethane;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepan-1-yl]ethanone
• PubChem CID: 143873746
• Molecular Formula: C36H56N4O6S
• Molecular Weight: 672.93 g/mol
• Exact Mass: 672.39
• IUPAC Name: ethane;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepan-1-yl]ethanone
• SMILES: CC.COc1cc(C)c(S(=O)(=O)N2CCCCC2COCC(=O)N2CCCC(OCCN3CCCC3)(c3cccnc3)CC2)c(C)c1
• InChI: InChI=1S/C34H50N4O6S.C2H6/c1-27-22-31(42-3)23-28(2)33(27)45(40,41)38-18-5-4-11-30(38)25-43-26-32(39)37-17-9-12-34(13-19-37,29-10-8-14-35-24-29)44-21-20-36-15-6-7-16-36;1-2/h8,10,14,22-24,30H,4-7,9,11-13,15-21,25-26H2,1-3H3;1-2H3
• InChIKey: LJCKWAZATNAKQY-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 101.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.93
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepan-1-yl]ethanone?

The IUPAC name of ethane;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepan-1-yl]ethanone (CID 143873746) is ethane;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepan-1-yl]ethanone.

What is the SMILES notation for ethane;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepan-1-yl]ethanone?

The canonical SMILES for ethane;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepan-1-yl]ethanone is CC.COc1cc(C)c(S(=O)(=O)N2CCCCC2COCC(=O)N2CCCC(OCCN3CCCC3)(c3cccnc3)CC2)c(C)c1.

What is the InChIKey of ethane;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepan-1-yl]ethanone?

The InChIKey is LJCKWAZATNAKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O6S.C2H6/c1-27-22-31(42-3)23-28(2)33(27)45(40,41)38-18-5-4-11-30(38)25-43-26-32(39)37-17-9-12-34(13-19-37,29-10-8-14-35-24-29)44-21-20-36-15-6-7-16-36;1-2/h8,10,14,22-24,30H,4-7,9,11-13,15-21,25-26H2,1-3H3;1-2H3.

What are the key properties of ethane;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepan-1-yl]ethanone?

ethane;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepan-1-yl]ethanone has a molecular weight of 672.93 g/mol, XLogP of 5.31, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepan-1-yl]ethanone is sourced from PubChem (CID 143873746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).