2-[[1-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]ethanone

C36H44Cl2N4O4S — CID 66703452

About 2-[[1-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]ethanone

2-[[1-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]ethanone (PubChem CID 66703452) has the molecular formula C36H44Cl2N4O4S and a molecular weight of 699.75 g/mol. Its IUPAC name is 2-[[1-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[1-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]ethanone
• PubChem CID: 66703452
• Molecular Formula: C36H44Cl2N4O4S
• Molecular Weight: 699.75 g/mol
• Exact Mass: 698.25
• IUPAC Name: 2-[[1-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]ethanone
• SMILES: CN1CCN(C(Cc2ccccc2)C2CCN(C(=O)COCC3CCc4ccccc4N3S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)CC1
• InChI: InChI=1S/C36H44Cl2N4O4S/c1-39-19-21-40(22-20-39)35(23-27-7-3-2-4-8-27)29-15-17-41(18-16-29)36(43)26-46-25-30-12-11-28-9-5-6-10-34(28)42(30)47(44,45)31-13-14-32(37)33(38)24-31/h2-10,13-14,24,29-30,35H,11-12,15-23,25-26H2,1H3
• InChIKey: VTPUOHQVHYXQSD-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 73.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.75
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]ethanone?

The IUPAC name of 2-[[1-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]ethanone (CID 66703452) is 2-[[1-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[[1-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[[1-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]ethanone is CN1CCN(C(Cc2ccccc2)C2CCN(C(=O)COCC3CCc4ccccc4N3S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)CC1.

What is the InChIKey of 2-[[1-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]ethanone?

The InChIKey is VTPUOHQVHYXQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44Cl2N4O4S/c1-39-19-21-40(22-20-39)35(23-27-7-3-2-4-8-27)29-15-17-41(18-16-29)36(43)26-46-25-30-12-11-28-9-5-6-10-34(28)42(30)47(44,45)31-13-14-32(37)33(38)24-31/h2-10,13-14,24,29-30,35H,11-12,15-23,25-26H2,1H3.

What are the key properties of 2-[[1-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]ethanone?

2-[[1-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]ethanone has a molecular weight of 699.75 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 66703452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).