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

C17H17BrFN3O3S — CID 58086451

IUPACN-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(Br)cc23)c1
InChIInChI=1S/C17H17BrFN3O3S/c1-2-5-26(24,25)22-11-3-4-15(19)13(7-11)16(23)14-9-21-17-12(14)6-10(18)8-20-17/h3-4,6-9,16,22-23H,2,5H2,1H3,(H,20,21)
InChIKeyYIMVWXYKGOHREJ-UHFFFAOYSA-N
MW442.31 g/mol
LogP3.70
Rot. Bonds6

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

N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-fluorophenyl]propane-1-sulfonamide (PubChem CID 58086451) has the molecular formula C17H17BrFN3O3S and a molecular weight of 442.31 g/mol. Its IUPAC name is N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-fluorophenyl]propane-1-sulfonamide
PubChem CID58086451
Molecular FormulaC17H17BrFN3O3S
Molecular Weight442.31 g/mol
Exact Mass441.02
IUPAC NameN-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(Br)cc23)c1
InChIInChI=1S/C17H17BrFN3O3S/c1-2-5-26(24,25)22-11-3-4-15(19)13(7-11)16(23)14-9-21-17-12(14)6-10(18)8-20-17/h3-4,6-9,16,22-23H,2,5H2,1H3,(H,20,21)
InChIKeyYIMVWXYKGOHREJ-UHFFFAOYSA-N
XLogP3.70
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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)-hydroxymethyl]-4-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-fluorophenyl]propane-1-sulfonamide (CID 58086451) is N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-fluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(Br)cc23)c1.
What is the InChIKey of N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-fluorophenyl]propane-1-sulfonamide?
The InChIKey is YIMVWXYKGOHREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN3O3S/c1-2-5-26(24,25)22-11-3-4-15(19)13(7-11)16(23)14-9-21-17-12(14)6-10(18)8-20-17/h3-4,6-9,16,22-23H,2,5H2,1H3,(H,20,21).
What are the key properties of N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-fluorophenyl]propane-1-sulfonamide?
N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-fluorophenyl]propane-1-sulfonamide has a molecular weight of 442.31 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 58086451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).