N-[2,4-difluoro-3-[hydroxy-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide

C21H24F2N4O4S — CID 58086498

IUPACN-[2,4-difluoro-3-[hydroxy-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(N4CCOCC4)cc23)c1F
InChIInChI=1S/C21H24F2N4O4S/c1-2-9-32(29,30)26-17-4-3-16(22)18(19(17)23)20(28)15-12-25-21-14(15)10-13(11-24-21)27-5-7-31-8-6-27/h3-4,10-12,20,26,28H,2,5-9H2,1H3,(H,24,25)
InChIKeyJMZOVGQLLBZGIY-UHFFFAOYSA-N
MW466.51 g/mol
LogP2.91
Rot. Bonds7

About N-[2,4-difluoro-3-[hydroxy-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[hydroxy-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide (PubChem CID 58086498) has the molecular formula C21H24F2N4O4S and a molecular weight of 466.51 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[hydroxy-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[hydroxy-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
PubChem CID58086498
Molecular FormulaC21H24F2N4O4S
Molecular Weight466.51 g/mol
Exact Mass466.15
IUPAC NameN-[2,4-difluoro-3-[hydroxy-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(N4CCOCC4)cc23)c1F
InChIInChI=1S/C21H24F2N4O4S/c1-2-9-32(29,30)26-17-4-3-16(22)18(19(17)23)20(28)15-12-25-21-14(15)10-13(11-24-21)27-5-7-31-8-6-27/h3-4,10-12,20,26,28H,2,5-9H2,1H3,(H,24,25)
InChIKeyJMZOVGQLLBZGIY-UHFFFAOYSA-N
XLogP2.91
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[hydroxy-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[hydroxy-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide (CID 58086498) is N-[2,4-difluoro-3-[hydroxy-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[hydroxy-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[hydroxy-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(N4CCOCC4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[hydroxy-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
The InChIKey is JMZOVGQLLBZGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O4S/c1-2-9-32(29,30)26-17-4-3-16(22)18(19(17)23)20(28)15-12-25-21-14(15)10-13(11-24-21)27-5-7-31-8-6-27/h3-4,10-12,20,26,28H,2,5-9H2,1H3,(H,24,25).
What are the key properties of N-[2,4-difluoro-3-[hydroxy-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[hydroxy-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide has a molecular weight of 466.51 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[hydroxy-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58086498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).