N-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]acetamide

C20H19F2N3O3S — CID 71115197

IUPACN-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]acetamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3cc(NC(C)=O)ncc3c2)c1F
InChIInChI=1S/C20H19F2N3O3S/c1-3-8-29(27,28)25-17-7-6-16(21)19(20(17)22)14-5-4-13-10-18(24-12(2)26)23-11-15(13)9-14/h4-7,9-11,25H,3,8H2,1-2H3,(H,23,24,26)
InChIKeyLCMYIXXKZSKJIM-UHFFFAOYSA-N
MW419.45 g/mol
LogP4.29
Rot. Bonds6

About N-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]acetamide

N-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]acetamide (PubChem CID 71115197) has the molecular formula C20H19F2N3O3S and a molecular weight of 419.45 g/mol. Its IUPAC name is N-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]acetamide.

Molecular Properties

Compound NameN-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]acetamide
PubChem CID71115197
Molecular FormulaC20H19F2N3O3S
Molecular Weight419.45 g/mol
Exact Mass419.11
IUPAC NameN-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]acetamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3cc(NC(C)=O)ncc3c2)c1F
InChIInChI=1S/C20H19F2N3O3S/c1-3-8-29(27,28)25-17-7-6-16(21)19(20(17)22)14-5-4-13-10-18(24-12(2)26)23-11-15(13)9-14/h4-7,9-11,25H,3,8H2,1-2H3,(H,23,24,26)
InChIKeyLCMYIXXKZSKJIM-UHFFFAOYSA-N
XLogP4.29
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]acetamide?
The IUPAC name of N-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]acetamide (CID 71115197) is N-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]acetamide.
What is the SMILES notation for N-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]acetamide?
The canonical SMILES for N-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]acetamide is CCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3cc(NC(C)=O)ncc3c2)c1F.
What is the InChIKey of N-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]acetamide?
The InChIKey is LCMYIXXKZSKJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3S/c1-3-8-29(27,28)25-17-7-6-16(21)19(20(17)22)14-5-4-13-10-18(24-12(2)26)23-11-15(13)9-14/h4-7,9-11,25H,3,8H2,1-2H3,(H,23,24,26).
What are the key properties of N-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]acetamide?
N-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]acetamide has a molecular weight of 419.45 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]acetamide is sourced from PubChem (CID 71115197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).