N-[3-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

C24H19F2N3O5S — CID 135248771

IUPACN-[3-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc5c(c4)OCO5)cc23)c1F
InChIInChI=1S/C24H19F2N3O5S/c1-2-7-35(31,32)29-18-5-4-17(25)21(22(18)26)23(30)16-11-28-24-15(16)8-14(10-27-24)13-3-6-19-20(9-13)34-12-33-19/h3-6,8-11,29H,2,7,12H2,1H3,(H,27,28)
InChIKeyCJMXBAXPTWEBOO-UHFFFAOYSA-N
MW499.50 g/mol
LogP4.62
Rot. Bonds7

About N-[3-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 135248771) has the molecular formula C24H19F2N3O5S and a molecular weight of 499.50 g/mol. Its IUPAC name is N-[3-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID135248771
Molecular FormulaC24H19F2N3O5S
Molecular Weight499.50 g/mol
Exact Mass499.10
IUPAC NameN-[3-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc5c(c4)OCO5)cc23)c1F
InChIInChI=1S/C24H19F2N3O5S/c1-2-7-35(31,32)29-18-5-4-17(25)21(22(18)26)23(30)16-11-28-24-15(16)8-14(10-27-24)13-3-6-19-20(9-13)34-12-33-19/h3-6,8-11,29H,2,7,12H2,1H3,(H,27,28)
InChIKeyCJMXBAXPTWEBOO-UHFFFAOYSA-N
XLogP4.62
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 135248771) is N-[3-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-(1,3-benzodioxol-5-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(-c4ccc5c(c4)OCO5)cc23)c1F.
What is the InChIKey of N-[3-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is CJMXBAXPTWEBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O5S/c1-2-7-35(31,32)29-18-5-4-17(25)21(22(18)26)23(30)16-11-28-24-15(16)8-14(10-27-24)13-3-6-19-20(9-13)34-12-33-19/h3-6,8-11,29H,2,7,12H2,1H3,(H,27,28).
What are the key properties of N-[3-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 499.50 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 135248771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).