3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethanesulfonyl chloride

C₄₈H₄₇ClF₄N₁₀O₈S₂ — CID 159623573

About 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethanesulfonyl chloride

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethanesulfonyl chloride (PubChem CID 159623573) has the molecular formula C₄₈H₄₇ClF₄N₁₀O₈S₂ and a molecular weight of 1067.54 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethanesulfonyl chloride.

Molecular Properties

• Compound Name: 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethanesulfonyl chloride
• PubChem CID: 159623573
• Molecular Formula: C₄₈H₄₇ClF₄N₁₀O₈S₂
• Molecular Weight: 1067.54 g/mol
• Exact Mass: 1066.26
• IUPAC Name: 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethanesulfonyl chloride
• SMILES: CCS(=O)(=O)Cl.CCS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)cn2)CC1.FC1(F)Oc2ccc(-c3c[nH]c4ncc(-c5cnn(C6CCNCC6)c5)cc34)cc2O1
• InChI: InChI=1S/C24H23F2N5O4S.C22H19F2N5O2.C2H5ClO2S/c1-2-36(32,33)30-7-5-18(6-8-30)31-14-17(12-29-31)16-9-19-20(13-28-23(19)27-11-16)15-3-4-21-22(10-15)35-24(25,26)34-21;23-22(24)30-19-2-1-13(8-20(19)31-22)18-11-27-21-17(18)7-14(9-26-21)15-10-28-29(12-15)16-3-5-25-6-4-16;1-2-6(3,4)5/h3-4,9-14,18H,2,5-8H2,1H3,(H,27,28);1-2,7-12,16,25H,3-6H2,(H,26,27);2H2,1H3
• InChIKey: MOEXNFSNZFOPOH-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 213.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.54
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethanesulfonyl chloride?

The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethanesulfonyl chloride (CID 159623573) is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethanesulfonyl chloride.

What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethanesulfonyl chloride?

The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethanesulfonyl chloride is CCS(=O)(=O)Cl.CCS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)cn2)CC1.FC1(F)Oc2ccc(-c3c[nH]c4ncc(-c5cnn(C6CCNCC6)c5)cc34)cc2O1.

What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethanesulfonyl chloride?

The InChIKey is MOEXNFSNZFOPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O4S.C22H19F2N5O2.C2H5ClO2S/c1-2-36(32,33)30-7-5-18(6-8-30)31-14-17(12-29-31)16-9-19-20(13-28-23(19)27-11-16)15-3-4-21-22(10-15)35-24(25,26)34-21;23-22(24)30-19-2-1-13(8-20(19)31-22)18-11-27-21-17(18)7-14(9-26-21)15-10-28-29(12-15)16-3-5-25-6-4-16;1-2-6(3,4)5/h3-4,9-14,18H,2,5-8H2,1H3,(H,27,28);1-2,7-12,16,25H,3-6H2,(H,26,27);2H2,1H3.

What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethanesulfonyl chloride?

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethanesulfonyl chloride has a molecular weight of 1067.54 g/mol, XLogP of 9.32, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethanesulfonyl chloride is sourced from PubChem (CID 159623573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159623573 — identifiers, structure, computed properties (public domain)

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