N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

C25H20ClF2N3O5S — CID 135248861

About N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 135248861) has the molecular formula C25H20ClF2N3O5S and a molecular weight of 547.97 g/mol. Its IUPAC name is N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 135248861
• Molecular Formula: C25H20ClF2N3O5S
• Molecular Weight: 547.97 g/mol
• Exact Mass: 547.08
• IUPAC Name: N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cc5c(cc4Cl)OCCO5)cc23)c1F
• InChI: InChI=1S/C25H20ClF2N3O5S/c1-2-7-37(33,34)31-19-4-3-18(27)22(23(19)28)24(32)16-12-30-25-15(16)8-13(11-29-25)14-9-20-21(10-17(14)26)36-6-5-35-20/h3-4,8-12,31H,2,5-7H2,1H3,(H,29,30)
• InChIKey: ZPDAKVOVCAOZBW-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 110.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.97
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 135248861) is N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cc5c(cc4Cl)OCCO5)cc23)c1F.

What is the InChIKey of N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The InChIKey is ZPDAKVOVCAOZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N3O5S/c1-2-7-37(33,34)31-19-4-3-18(27)22(23(19)28)24(32)16-12-30-25-15(16)8-13(11-29-25)14-9-20-21(10-17(14)26)36-6-5-35-20/h3-4,8-12,31H,2,5-7H2,1H3,(H,29,30).

What are the key properties of N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 547.97 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 135248861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).