N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]propane-1-sulfonamide

C17H16BrF2N3O2S — CID 58086090

IUPACN-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(Cc2c[nH]c3ncc(Br)cc23)c1F
InChIInChI=1S/C17H16BrF2N3O2S/c1-2-5-26(24,25)23-15-4-3-14(19)13(16(15)20)6-10-8-21-17-12(10)7-11(18)9-22-17/h3-4,7-9,23H,2,5-6H2,1H3,(H,21,22)
InChIKeyPQYDTKPHOZHEJU-UHFFFAOYSA-N
MW444.30 g/mol
LogP4.35
Rot. Bonds6

About N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 58086090) has the molecular formula C17H16BrF2N3O2S and a molecular weight of 444.30 g/mol. Its IUPAC name is N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID58086090
Molecular FormulaC17H16BrF2N3O2S
Molecular Weight444.30 g/mol
Exact Mass443.01
IUPAC NameN-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(Cc2c[nH]c3ncc(Br)cc23)c1F
InChIInChI=1S/C17H16BrF2N3O2S/c1-2-5-26(24,25)23-15-4-3-14(19)13(16(15)20)6-10-8-21-17-12(10)7-11(18)9-22-17/h3-4,7-9,23H,2,5-6H2,1H3,(H,21,22)
InChIKeyPQYDTKPHOZHEJU-UHFFFAOYSA-N
XLogP4.35
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 58086090) is N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(Cc2c[nH]c3ncc(Br)cc23)c1F.
What is the InChIKey of N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is PQYDTKPHOZHEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2N3O2S/c1-2-5-26(24,25)23-15-4-3-14(19)13(16(15)20)6-10-8-21-17-12(10)7-11(18)9-22-17/h3-4,7-9,23H,2,5-6H2,1H3,(H,21,22).
What are the key properties of N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 444.30 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 58086090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).