N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide

C36H42N6O7S — CID 67160560

About N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide

N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide (PubChem CID 67160560) has the molecular formula C36H42N6O7S and a molecular weight of 702.83 g/mol. Its IUPAC name is N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
• PubChem CID: 67160560
• Molecular Formula: C36H42N6O7S
• Molecular Weight: 702.83 g/mol
• Exact Mass: 702.28
• IUPAC Name: N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
• SMILES: CCOc1ccccc1C1(NC(=O)N2CCC(N3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
• InChI: InChI=1S/C36H42N6O7S/c1-5-49-31-9-7-6-8-28(31)36(38-35(44)41-16-14-26(15-17-41)40-20-18-39(2)19-21-40)29-22-25(24-37)10-12-30(29)42(34(36)43)50(45,46)33-13-11-27(47-3)23-32(33)48-4/h6-13,22-23,26H,5,14-21H2,1-4H3,(H,38,44)
• InChIKey: QPHVQXCXVJZJIY-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 144.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.83
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?

The IUPAC name of N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide (CID 67160560) is N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide is CCOc1ccccc1C1(NC(=O)N2CCC(N3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21.

What is the InChIKey of N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?

The InChIKey is QPHVQXCXVJZJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O7S/c1-5-49-31-9-7-6-8-28(31)36(38-35(44)41-16-14-26(15-17-41)40-20-18-39(2)19-21-40)29-22-25(24-37)10-12-30(29)42(34(36)43)50(45,46)33-13-11-27(47-3)23-32(33)48-4/h6-13,22-23,26H,5,14-21H2,1-4H3,(H,38,44).

What are the key properties of N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?

N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide has a molecular weight of 702.83 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 67160560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).