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

C36H40F2N6O5S — CID 67163060

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

N-[5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide (PubChem CID 67163060) has the molecular formula C36H40F2N6O5S and a molecular weight of 706.82 g/mol. Its IUPAC name is N-[5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide
• PubChem CID: 67163060
• Molecular Formula: C36H40F2N6O5S
• Molecular Weight: 706.82 g/mol
• Exact Mass: 706.27
• IUPAC Name: N-[5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide
• SMILES: CCCN1CCN(C2CCN(C(=O)NC3(c4ccccc4OCC)C(=O)N(S(=O)(=O)c4ccc(F)cc4F)c4ccc(C#N)cc43)CC2)CC1
• InChI: InChI=1S/C36H40F2N6O5S/c1-3-15-41-18-20-42(21-19-41)27-13-16-43(17-14-27)35(46)40-36(28-7-5-6-8-32(28)49-4-2)29-22-25(24-39)9-11-31(29)44(34(36)45)50(47,48)33-12-10-26(37)23-30(33)38/h5-12,22-23,27H,3-4,13-21H2,1-2H3,(H,40,46)
• InChIKey: YPFMMSGXPFBIHU-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 126.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.82
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide (CID 67163060) is N-[5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide.

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

The canonical SMILES for N-[5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide is CCCN1CCN(C2CCN(C(=O)NC3(c4ccccc4OCC)C(=O)N(S(=O)(=O)c4ccc(F)cc4F)c4ccc(C#N)cc43)CC2)CC1.

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

The InChIKey is YPFMMSGXPFBIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F2N6O5S/c1-3-15-41-18-20-42(21-19-41)27-13-16-43(17-14-27)35(46)40-36(28-7-5-6-8-32(28)49-4-2)29-22-25(24-39)9-11-31(29)44(34(36)45)50(47,48)33-12-10-26(37)23-30(33)38/h5-12,22-23,27H,3-4,13-21H2,1-2H3,(H,40,46).

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

N-[5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide has a molecular weight of 706.82 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 67163060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).