N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide

C34H39N7O6S — CID 67160321

About N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide

N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide (PubChem CID 67160321) has the molecular formula C34H39N7O6S and a molecular weight of 673.80 g/mol. Its IUPAC name is N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
• PubChem CID: 67160321
• Molecular Formula: C34H39N7O6S
• Molecular Weight: 673.80 g/mol
• Exact Mass: 673.27
• IUPAC Name: N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
• SMILES: CCOc1ncccc1C1(NC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C#N)cc21
• InChI: InChI=1S/C34H39N7O6S/c1-4-47-31-28(6-5-15-36-31)34(37-33(43)40-20-18-39(19-21-40)25-13-16-38(2)17-14-25)29-22-24(23-35)7-12-30(29)41(32(34)42)48(44,45)27-10-8-26(46-3)9-11-27/h5-12,15,22,25H,4,13-14,16-21H2,1-3H3,(H,37,43)
• InChIKey: JWADLEVCAHEFJV-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 148.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.80
LogP ≤ 5	2.76
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-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?

The IUPAC name of N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide (CID 67160321) is N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide.

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

The canonical SMILES for N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide is CCOc1ncccc1C1(NC(=O)N2CCN(C3CCN(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-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?

The InChIKey is JWADLEVCAHEFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O6S/c1-4-47-31-28(6-5-15-36-31)34(37-33(43)40-20-18-39(19-21-40)25-13-16-38(2)17-14-25)29-22-24(23-35)7-12-30(29)41(32(34)42)48(44,45)27-10-8-26(46-3)9-11-27/h5-12,15,22,25H,4,13-14,16-21H2,1-3H3,(H,37,43).

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

N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide has a molecular weight of 673.80 g/mol, XLogP of 2.76, 8 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-(1-methylpiperidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 67160321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).