5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)-N-methylpyridine-2-sulfonamide

C19H20F2N4O4S2 — CID 59406282

About 5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)-N-methylpyridine-2-sulfonamide

5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)-N-methylpyridine-2-sulfonamide (PubChem CID 59406282) has the molecular formula C19H20F2N4O4S2 and a molecular weight of 470.52 g/mol. Its IUPAC name is 5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)-N-methylpyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)-N-methylpyridine-2-sulfonamide
• PubChem CID: 59406282
• Molecular Formula: C19H20F2N4O4S2
• Molecular Weight: 470.52 g/mol
• Exact Mass: 470.09
• IUPAC Name: 5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)-N-methylpyridine-2-sulfonamide
• SMILES: CN(C1CCS(=O)(=O)CC1)S(=O)(=O)c1ccc(-c2ccnc3[nH]c(C(F)F)cc23)cn1
• InChI: InChI=1S/C19H20F2N4O4S2/c1-25(13-5-8-30(26,27)9-6-13)31(28,29)17-3-2-12(11-23-17)14-4-7-22-19-15(14)10-16(24-19)18(20)21/h2-4,7,10-11,13,18H,5-6,8-9H2,1H3,(H,22,24)
• InChIKey: VSNVKCFMVLQEFZ-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.52
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)-N-methylpyridine-2-sulfonamide?

The IUPAC name of 5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)-N-methylpyridine-2-sulfonamide (CID 59406282) is 5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)-N-methylpyridine-2-sulfonamide.

What is the SMILES notation for 5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)-N-methylpyridine-2-sulfonamide?

The canonical SMILES for 5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)-N-methylpyridine-2-sulfonamide is CN(C1CCS(=O)(=O)CC1)S(=O)(=O)c1ccc(-c2ccnc3[nH]c(C(F)F)cc23)cn1.

What is the InChIKey of 5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)-N-methylpyridine-2-sulfonamide?

The InChIKey is VSNVKCFMVLQEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O4S2/c1-25(13-5-8-30(26,27)9-6-13)31(28,29)17-3-2-12(11-23-17)14-4-7-22-19-15(14)10-16(24-19)18(20)21/h2-4,7,10-11,13,18H,5-6,8-9H2,1H3,(H,22,24).

What are the key properties of 5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)-N-methylpyridine-2-sulfonamide?

5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)-N-methylpyridine-2-sulfonamide has a molecular weight of 470.52 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)-N-methylpyridine-2-sulfonamide is sourced from PubChem (CID 59406282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).