1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfinamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide

C28H23F2N3O4S — CID 70996935

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfinamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCS(=O)NCc1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1
InChIInChI=1S/C28H23F2N3O4S/c1-38(35)31-16-17-5-4-7-19(13-17)25-21-8-3-2-6-18(21)14-24(32-25)33-26(34)27(11-12-27)20-9-10-22-23(15-20)37-28(29,30)36-22/h2-10,13-15,31H,11-12,16H2,1H3,(H,32,33,34)
InChIKeyROISOHIMJXQEIA-UHFFFAOYSA-N
MW535.57 g/mol
LogP5.28
Rot. Bonds7

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfinamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfinamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 70996935) has the molecular formula C28H23F2N3O4S and a molecular weight of 535.57 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfinamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfinamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
PubChem CID70996935
Molecular FormulaC28H23F2N3O4S
Molecular Weight535.57 g/mol
Exact Mass535.14
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfinamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCS(=O)NCc1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1
InChIInChI=1S/C28H23F2N3O4S/c1-38(35)31-16-17-5-4-7-19(13-17)25-21-8-3-2-6-18(21)14-24(32-25)33-26(34)27(11-12-27)20-9-10-22-23(15-20)37-28(29,30)36-22/h2-10,13-15,31H,11-12,16H2,1H3,(H,32,33,34)
InChIKeyROISOHIMJXQEIA-UHFFFAOYSA-N
XLogP5.28
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfinamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfinamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide (CID 70996935) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfinamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfinamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfinamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide is CS(=O)NCc1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfinamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is ROISOHIMJXQEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N3O4S/c1-38(35)31-16-17-5-4-7-19(13-17)25-21-8-3-2-6-18(21)14-24(32-25)33-26(34)27(11-12-27)20-9-10-22-23(15-20)37-28(29,30)36-22/h2-10,13-15,31H,11-12,16H2,1H3,(H,32,33,34).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfinamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfinamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 535.57 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfinamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 70996935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).