(2S)-N-[1-(benzenesulfonyl)-5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(oxetan-3-yl)-4-piperidin-4-ylpiperidine-1-carboxamide

C35H38N6O6S — CID 154272648

About (2S)-N-[1-(benzenesulfonyl)-5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(oxetan-3-yl)-4-piperidin-4-ylpiperidine-1-carboxamide

(2S)-N-[1-(benzenesulfonyl)-5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(oxetan-3-yl)-4-piperidin-4-ylpiperidine-1-carboxamide (PubChem CID 154272648) has the molecular formula C35H38N6O6S and a molecular weight of 670.79 g/mol. Its IUPAC name is (2S)-N-[1-(benzenesulfonyl)-5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(oxetan-3-yl)-4-piperidin-4-ylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-(benzenesulfonyl)-5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(oxetan-3-yl)-4-piperidin-4-ylpiperidine-1-carboxamide
• PubChem CID: 154272648
• Molecular Formula: C35H38N6O6S
• Molecular Weight: 670.79 g/mol
• Exact Mass: 670.26
• IUPAC Name: (2S)-N-[1-(benzenesulfonyl)-5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(oxetan-3-yl)-4-piperidin-4-ylpiperidine-1-carboxamide
• SMILES: COc1ncccc1C1(NC(=O)N2CCC(C3CCNCC3)C[C@H]2C2COC2)C(=O)N(S(=O)(=O)c2ccccc2)c2ccc(C#N)cc21
• InChI: InChI=1S/C35H38N6O6S/c1-46-32-28(8-5-14-38-32)35(39-34(43)40-17-13-25(24-11-15-37-16-12-24)19-31(40)26-21-47-22-26)29-18-23(20-36)9-10-30(29)41(33(35)42)48(44,45)27-6-3-2-4-7-27/h2-10,14,18,24-26,31,37H,11-13,15-17,19,21-22H2,1H3,(H,39,43)/t25?,31-,35?/m0/s1
• InChIKey: PMLTZQMZWGECNO-RPOYNCMSSA-N
• XLogP: 3.38
• TPSA: 153.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.79
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(benzenesulfonyl)-5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(oxetan-3-yl)-4-piperidin-4-ylpiperidine-1-carboxamide?

The IUPAC name of (2S)-N-[1-(benzenesulfonyl)-5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(oxetan-3-yl)-4-piperidin-4-ylpiperidine-1-carboxamide (CID 154272648) is (2S)-N-[1-(benzenesulfonyl)-5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(oxetan-3-yl)-4-piperidin-4-ylpiperidine-1-carboxamide.

What is the SMILES notation for (2S)-N-[1-(benzenesulfonyl)-5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(oxetan-3-yl)-4-piperidin-4-ylpiperidine-1-carboxamide?

The canonical SMILES for (2S)-N-[1-(benzenesulfonyl)-5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(oxetan-3-yl)-4-piperidin-4-ylpiperidine-1-carboxamide is COc1ncccc1C1(NC(=O)N2CCC(C3CCNCC3)C[C@H]2C2COC2)C(=O)N(S(=O)(=O)c2ccccc2)c2ccc(C#N)cc21.

What is the InChIKey of (2S)-N-[1-(benzenesulfonyl)-5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(oxetan-3-yl)-4-piperidin-4-ylpiperidine-1-carboxamide?

The InChIKey is PMLTZQMZWGECNO-RPOYNCMSSA-N. The full InChI is InChI=1S/C35H38N6O6S/c1-46-32-28(8-5-14-38-32)35(39-34(43)40-17-13-25(24-11-15-37-16-12-24)19-31(40)26-21-47-22-26)29-18-23(20-36)9-10-30(29)41(33(35)42)48(44,45)27-6-3-2-4-7-27/h2-10,14,18,24-26,31,37H,11-13,15-17,19,21-22H2,1H3,(H,39,43)/t25?,31-,35?/m0/s1.

What are the key properties of (2S)-N-[1-(benzenesulfonyl)-5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(oxetan-3-yl)-4-piperidin-4-ylpiperidine-1-carboxamide?

(2S)-N-[1-(benzenesulfonyl)-5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(oxetan-3-yl)-4-piperidin-4-ylpiperidine-1-carboxamide has a molecular weight of 670.79 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-(benzenesulfonyl)-5-cyano-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(oxetan-3-yl)-4-piperidin-4-ylpiperidine-1-carboxamide is sourced from PubChem (CID 154272648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).