N-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide

C36H43ClN6O8S — CID 90421835

About N-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide

N-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide (PubChem CID 90421835) has the molecular formula C36H43ClN6O8S and a molecular weight of 755.29 g/mol. Its IUPAC name is N-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide
• PubChem CID: 90421835
• Molecular Formula: C36H43ClN6O8S
• Molecular Weight: 755.29 g/mol
• Exact Mass: 754.26
• IUPAC Name: N-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide
• SMILES: CCOc1ncccc1C1(NC(=O)N2CCN(C3CCN(C4COC4)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(Cl)cc21
• InChI: InChI=1S/C36H43ClN6O8S/c1-4-51-33-28(6-5-13-38-33)36(39-35(45)42-18-16-41(17-19-42)25-11-14-40(15-12-25)26-22-50-23-26)29-20-24(37)7-9-30(29)43(34(36)44)52(46,47)32-10-8-27(48-2)21-31(32)49-3/h5-10,13,20-21,25-26H,4,11-12,14-19,22-23H2,1-3H3,(H,39,45)
• InChIKey: ROOFDWYHRCUHOK-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 143.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.29
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide?

The IUPAC name of N-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide (CID 90421835) is N-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide?

The canonical SMILES for N-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide is CCOc1ncccc1C1(NC(=O)N2CCN(C3CCN(C4COC4)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(Cl)cc21.

What is the InChIKey of N-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide?

The InChIKey is ROOFDWYHRCUHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43ClN6O8S/c1-4-51-33-28(6-5-13-38-33)36(39-35(45)42-18-16-41(17-19-42)25-11-14-40(15-12-25)26-22-50-23-26)29-20-24(37)7-9-30(29)43(34(36)44)52(46,47)32-10-8-27(48-2)21-31(32)49-3/h5-10,13,20-21,25-26H,4,11-12,14-19,22-23H2,1-3H3,(H,39,45).

What are the key properties of N-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide?

N-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide has a molecular weight of 755.29 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 90421835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).