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

C19H19F2N3O3S2 — CID 143647130

IUPAC4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfinamide
SMILESO=S(NC1CCS(=O)(=O)CC1)c1ccc(-c2ccnc3[nH]c(C(F)F)cc23)cc1
InChIInChI=1S/C19H19F2N3O3S2/c20-18(21)17-11-16-15(5-8-22-19(16)23-17)12-1-3-14(4-2-12)28(25)24-13-6-9-29(26,27)10-7-13/h1-5,8,11,13,18,24H,6-7,9-10H2,(H,22,23)
InChIKeyAOCMSXBYHVRPQA-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.36
Rot. Bonds5

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

4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfinamide (PubChem CID 143647130) has the molecular formula C19H19F2N3O3S2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfinamide.

Molecular Properties

Compound Name4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfinamide
PubChem CID143647130
Molecular FormulaC19H19F2N3O3S2
Molecular Weight439.51 g/mol
Exact Mass439.08
IUPAC Name4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfinamide
SMILESO=S(NC1CCS(=O)(=O)CC1)c1ccc(-c2ccnc3[nH]c(C(F)F)cc23)cc1
InChIInChI=1S/C19H19F2N3O3S2/c20-18(21)17-11-16-15(5-8-22-19(16)23-17)12-1-3-14(4-2-12)28(25)24-13-6-9-29(26,27)10-7-13/h1-5,8,11,13,18,24H,6-7,9-10H2,(H,22,23)
InChIKeyAOCMSXBYHVRPQA-UHFFFAOYSA-N
XLogP3.36
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfinamide?
The IUPAC name of 4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfinamide (CID 143647130) is 4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfinamide.
What is the SMILES notation for 4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfinamide?
The canonical SMILES for 4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfinamide is O=S(NC1CCS(=O)(=O)CC1)c1ccc(-c2ccnc3[nH]c(C(F)F)cc23)cc1.
What is the InChIKey of 4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfinamide?
The InChIKey is AOCMSXBYHVRPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O3S2/c20-18(21)17-11-16-15(5-8-22-19(16)23-17)12-1-3-14(4-2-12)28(25)24-13-6-9-29(26,27)10-7-13/h1-5,8,11,13,18,24H,6-7,9-10H2,(H,22,23).
What are the key properties of 4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfinamide?
4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfinamide has a molecular weight of 439.51 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfinamide is sourced from PubChem (CID 143647130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).