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

C18H19F2N3O3S — CID 58086949

IUPACN-[2,4-difluoro-3-[hydroxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(C)cc23)c1F
InChIInChI=1S/C18H19F2N3O3S/c1-3-6-27(25,26)23-14-5-4-13(19)15(16(14)20)17(24)12-9-22-18-11(12)7-10(2)8-21-18/h4-5,7-9,17,23-24H,3,6H2,1-2H3,(H,21,22)
InChIKeyUJTHLKGPXDHTHE-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.38
Rot. Bonds6

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

N-[2,4-difluoro-3-[hydroxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide (PubChem CID 58086949) has the molecular formula C18H19F2N3O3S and a molecular weight of 395.43 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[hydroxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[hydroxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
PubChem CID58086949
Molecular FormulaC18H19F2N3O3S
Molecular Weight395.43 g/mol
Exact Mass395.11
IUPAC NameN-[2,4-difluoro-3-[hydroxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(C)cc23)c1F
InChIInChI=1S/C18H19F2N3O3S/c1-3-6-27(25,26)23-14-5-4-13(19)15(16(14)20)17(24)12-9-22-18-11(12)7-10(2)8-21-18/h4-5,7-9,17,23-24H,3,6H2,1-2H3,(H,21,22)
InChIKeyUJTHLKGPXDHTHE-UHFFFAOYSA-N
XLogP3.38
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[hydroxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[hydroxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide (CID 58086949) is N-[2,4-difluoro-3-[hydroxy-(5-methyl-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-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[hydroxy-(5-methyl-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(C)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[hydroxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
The InChIKey is UJTHLKGPXDHTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O3S/c1-3-6-27(25,26)23-14-5-4-13(19)15(16(14)20)17(24)12-9-22-18-11(12)7-10(2)8-21-18/h4-5,7-9,17,23-24H,3,6H2,1-2H3,(H,21,22).
What are the key properties of N-[2,4-difluoro-3-[hydroxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[hydroxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide has a molecular weight of 395.43 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[hydroxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58086949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).