N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide

C32H29F2N3O6S2 — CID 90398768

About N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide

N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide (PubChem CID 90398768) has the molecular formula C32H29F2N3O6S2 and a molecular weight of 653.73 g/mol. Its IUPAC name is N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide
• PubChem CID: 90398768
• Molecular Formula: C32H29F2N3O6S2
• Molecular Weight: 653.73 g/mol
• Exact Mass: 653.15
• IUPAC Name: N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccc4c(c3)OC(F)(F)O4)c3cc(-c4cccc(S(=O)(=O)N(C)C(C)(C)C)c4)cnc32)cc1
• InChI: InChI=1S/C32H29F2N3O6S2/c1-20-9-12-24(13-10-20)45(40,41)37-19-27(22-11-14-28-29(17-22)43-32(33,34)42-28)26-16-23(18-35-30(26)37)21-7-6-8-25(15-21)44(38,39)36(5)31(2,3)4/h6-19H,1-5H3
• InChIKey: YEZWQVWTZNSZEC-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 107.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.73
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide?

The IUPAC name of N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide (CID 90398768) is N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide.

What is the SMILES notation for N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide?

The canonical SMILES for N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)n2cc(-c3ccc4c(c3)OC(F)(F)O4)c3cc(-c4cccc(S(=O)(=O)N(C)C(C)(C)C)c4)cnc32)cc1.

What is the InChIKey of N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide?

The InChIKey is YEZWQVWTZNSZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N3O6S2/c1-20-9-12-24(13-10-20)45(40,41)37-19-27(22-11-14-28-29(17-22)43-32(33,34)42-28)26-16-23(18-35-30(26)37)21-7-6-8-25(15-21)44(38,39)36(5)31(2,3)4/h6-19H,1-5H3.

What are the key properties of N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide?

N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide has a molecular weight of 653.73 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 90398768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).