N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C35H34N6O6S — CID 67196152

About N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 67196152) has the molecular formula C35H34N6O6S and a molecular weight of 666.76 g/mol. Its IUPAC name is N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 67196152
• Molecular Formula: C35H34N6O6S
• Molecular Weight: 666.76 g/mol
• Exact Mass: 666.23
• IUPAC Name: N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CCOc1ncccc1C1(NC(=O)c2ccc(N3CCN(C)CC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C#N)cc21
• InChI: InChI=1S/C35H34N6O6S/c1-4-47-33-29(6-5-17-37-33)35(38-32(42)25-8-10-26(11-9-25)40-20-18-39(2)19-21-40)30-22-24(23-36)7-16-31(30)41(34(35)43)48(44,45)28-14-12-27(46-3)13-15-28/h5-17,22H,4,18-21H2,1-3H3,(H,38,42)
• InChIKey: RQCJEVUUPKSSQM-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 145.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.76
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 67196152) is N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is CCOc1ncccc1C1(NC(=O)c2ccc(N3CCN(C)CC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C#N)cc21.

What is the InChIKey of N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is RQCJEVUUPKSSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O6S/c1-4-47-33-29(6-5-17-37-33)35(38-32(42)25-8-10-26(11-9-25)40-20-18-39(2)19-21-40)30-22-24(23-36)7-16-31(30)41(34(35)43)48(44,45)28-14-12-27(46-3)13-15-28/h5-17,22H,4,18-21H2,1-3H3,(H,38,42).

What are the key properties of N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 666.76 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 67196152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).