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

C24H18ClF2N3O5S — CID 135240300

IUPACN-[3-[5-(6-chloro-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(-c4cc5c(cc4Cl)OCO5)cc23)c1F
InChIInChI=1S/C24H18ClF2N3O5S/c1-2-5-36(32,33)30-18-4-3-17(26)21(22(18)27)23(31)15-10-29-24-14(15)6-12(9-28-24)13-7-19-20(8-16(13)25)35-11-34-19/h3-4,6-10,30H,2,5,11H2,1H3,(H,28,29)
InChIKeyVEGIJPDXKOISNI-UHFFFAOYSA-N
MW533.94 g/mol
LogP5.27
Rot. Bonds7

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

N-[3-[5-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 135240300) has the molecular formula C24H18ClF2N3O5S and a molecular weight of 533.94 g/mol. Its IUPAC name is N-[3-[5-(6-chloro-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-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID135240300
Molecular FormulaC24H18ClF2N3O5S
Molecular Weight533.94 g/mol
Exact Mass533.06
IUPAC NameN-[3-[5-(6-chloro-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(-c4cc5c(cc4Cl)OCO5)cc23)c1F
InChIInChI=1S/C24H18ClF2N3O5S/c1-2-5-36(32,33)30-18-4-3-17(26)21(22(18)27)23(31)15-10-29-24-14(15)6-12(9-28-24)13-7-19-20(8-16(13)25)35-11-34-19/h3-4,6-10,30H,2,5,11H2,1H3,(H,28,29)
InChIKeyVEGIJPDXKOISNI-UHFFFAOYSA-N
XLogP5.27
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.94
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[5-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(6-chloro-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-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 135240300) is N-[3-[5-(6-chloro-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-(6-chloro-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-(6-chloro-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(-c4cc5c(cc4Cl)OCO5)cc23)c1F.
What is the InChIKey of N-[3-[5-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is VEGIJPDXKOISNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF2N3O5S/c1-2-5-36(32,33)30-18-4-3-17(26)21(22(18)27)23(31)15-10-29-24-14(15)6-12(9-28-24)13-7-19-20(8-16(13)25)35-11-34-19/h3-4,6-10,30H,2,5,11H2,1H3,(H,28,29).
What are the key properties of N-[3-[5-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[5-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 533.94 g/mol, XLogP of 5.27, 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-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 135240300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).