N-[2,4-difluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]propane-1-sulfonamide

C16H16F2N4O3S — CID 58001696

IUPACN-[2,4-difluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3nccnc23)c1F
InChIInChI=1S/C16H16F2N4O3S/c1-2-7-26(24,25)22-11-4-3-10(17)12(13(11)18)15(23)9-8-21-16-14(9)19-5-6-20-16/h3-6,8,15,22-23H,2,7H2,1H3,(H,20,21)
InChIKeyROHQTLLDOOPCCZ-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.47
Rot. Bonds6

About N-[2,4-difluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]propane-1-sulfonamide (PubChem CID 58001696) has the molecular formula C16H16F2N4O3S and a molecular weight of 382.39 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]propane-1-sulfonamide
PubChem CID58001696
Molecular FormulaC16H16F2N4O3S
Molecular Weight382.39 g/mol
Exact Mass382.09
IUPAC NameN-[2,4-difluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3nccnc23)c1F
InChIInChI=1S/C16H16F2N4O3S/c1-2-7-26(24,25)22-11-4-3-10(17)12(13(11)18)15(23)9-8-21-16-14(9)19-5-6-20-16/h3-6,8,15,22-23H,2,7H2,1H3,(H,20,21)
InChIKeyROHQTLLDOOPCCZ-UHFFFAOYSA-N
XLogP2.47
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]propane-1-sulfonamide (CID 58001696) is N-[2,4-difluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3nccnc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]propane-1-sulfonamide?
The InChIKey is ROHQTLLDOOPCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O3S/c1-2-7-26(24,25)22-11-4-3-10(17)12(13(11)18)15(23)9-8-21-16-14(9)19-5-6-20-16/h3-6,8,15,22-23H,2,7H2,1H3,(H,20,21).
What are the key properties of N-[2,4-difluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]propane-1-sulfonamide has a molecular weight of 382.39 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[hydroxy(5H-pyrrolo[2,3-b]pyrazin-7-yl)methyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58001696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).