N-[(2S)-4-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]butan-2-yl]acetamide

C24H27F2N3O3S — CID 161281308

IUPACN-[(2S)-4-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]butan-2-yl]acetamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3cc(CC[C@H](C)NC(C)=O)ncc3c2)c1F
InChIInChI=1S/C24H27F2N3O3S/c1-4-11-33(31,32)29-22-10-9-21(25)23(24(22)26)18-7-6-17-13-20(27-14-19(17)12-18)8-5-15(2)28-16(3)30/h6-7,9-10,12-15,29H,4-5,8,11H2,1-3H3,(H,28,30)/t15-/m0/s1
InChIKeyVFCWCEXKLWCHOX-HNNXBMFYSA-N
MW475.56 g/mol
LogP4.79
Rot. Bonds9

About N-[(2S)-4-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]butan-2-yl]acetamide

N-[(2S)-4-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]butan-2-yl]acetamide (PubChem CID 161281308) has the molecular formula C24H27F2N3O3S and a molecular weight of 475.56 g/mol. Its IUPAC name is N-[(2S)-4-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-4-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]butan-2-yl]acetamide
PubChem CID161281308
Molecular FormulaC24H27F2N3O3S
Molecular Weight475.56 g/mol
Exact Mass475.17
IUPAC NameN-[(2S)-4-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]butan-2-yl]acetamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3cc(CC[C@H](C)NC(C)=O)ncc3c2)c1F
InChIInChI=1S/C24H27F2N3O3S/c1-4-11-33(31,32)29-22-10-9-21(25)23(24(22)26)18-7-6-17-13-20(27-14-19(17)12-18)8-5-15(2)28-16(3)30/h6-7,9-10,12-15,29H,4-5,8,11H2,1-3H3,(H,28,30)/t15-/m0/s1
InChIKeyVFCWCEXKLWCHOX-HNNXBMFYSA-N
XLogP4.79
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]butan-2-yl]acetamide?
The IUPAC name of N-[(2S)-4-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]butan-2-yl]acetamide (CID 161281308) is N-[(2S)-4-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-4-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-4-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]butan-2-yl]acetamide is CCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3cc(CC[C@H](C)NC(C)=O)ncc3c2)c1F.
What is the InChIKey of N-[(2S)-4-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]butan-2-yl]acetamide?
The InChIKey is VFCWCEXKLWCHOX-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H27F2N3O3S/c1-4-11-33(31,32)29-22-10-9-21(25)23(24(22)26)18-7-6-17-13-20(27-14-19(17)12-18)8-5-15(2)28-16(3)30/h6-7,9-10,12-15,29H,4-5,8,11H2,1-3H3,(H,28,30)/t15-/m0/s1.
What are the key properties of N-[(2S)-4-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]butan-2-yl]acetamide?
N-[(2S)-4-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]butan-2-yl]acetamide has a molecular weight of 475.56 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]isoquinolin-3-yl]butan-2-yl]acetamide is sourced from PubChem (CID 161281308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).