N-[2,4-difluoro-3-(3H-pyrazolo[3,4-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide

C19H16F2N4O2S — CID 73426866

IUPACN-[2,4-difluoro-3-(3H-pyrazolo[3,4-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3c(cnc4[nH]ncc43)c2)c1F
InChIInChI=1S/C19H16F2N4O2S/c1-2-7-28(26,27)25-16-6-5-15(20)17(18(16)21)11-3-4-13-12(8-11)9-22-19-14(13)10-23-24-19/h3-6,8-10,25H,2,7H2,1H3,(H,22,23,24)
InChIKeyHUFOEYOSXMHTPC-UHFFFAOYSA-N
MW402.43 g/mol
LogP4.21
Rot. Bonds5

About N-[2,4-difluoro-3-(3H-pyrazolo[3,4-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-(3H-pyrazolo[3,4-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide (PubChem CID 73426866) has the molecular formula C19H16F2N4O2S and a molecular weight of 402.43 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(3H-pyrazolo[3,4-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(3H-pyrazolo[3,4-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide
PubChem CID73426866
Molecular FormulaC19H16F2N4O2S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC NameN-[2,4-difluoro-3-(3H-pyrazolo[3,4-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3c(cnc4[nH]ncc43)c2)c1F
InChIInChI=1S/C19H16F2N4O2S/c1-2-7-28(26,27)25-16-6-5-15(20)17(18(16)21)11-3-4-13-12(8-11)9-22-19-14(13)10-23-24-19/h3-6,8-10,25H,2,7H2,1H3,(H,22,23,24)
InChIKeyHUFOEYOSXMHTPC-UHFFFAOYSA-N
XLogP4.21
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(3H-pyrazolo[3,4-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(3H-pyrazolo[3,4-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide (CID 73426866) is N-[2,4-difluoro-3-(3H-pyrazolo[3,4-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(3H-pyrazolo[3,4-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(3H-pyrazolo[3,4-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3c(cnc4[nH]ncc43)c2)c1F.
What is the InChIKey of N-[2,4-difluoro-3-(3H-pyrazolo[3,4-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide?
The InChIKey is HUFOEYOSXMHTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O2S/c1-2-7-28(26,27)25-16-6-5-15(20)17(18(16)21)11-3-4-13-12(8-11)9-22-19-14(13)10-23-24-19/h3-6,8-10,25H,2,7H2,1H3,(H,22,23,24).
What are the key properties of N-[2,4-difluoro-3-(3H-pyrazolo[3,4-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-(3H-pyrazolo[3,4-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide has a molecular weight of 402.43 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-(3H-pyrazolo[3,4-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 73426866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).