N-[[4-[3-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]isoquinolin-1-yl]phenyl]methyl]methanesulfonamide

C29H24F2N2O5S — CID 147677025

About N-[[4-[3-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]isoquinolin-1-yl]phenyl]methyl]methanesulfonamide

N-[[4-[3-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]isoquinolin-1-yl]phenyl]methyl]methanesulfonamide (PubChem CID 147677025) has the molecular formula C29H24F2N2O5S and a molecular weight of 550.58 g/mol. Its IUPAC name is N-[[4-[3-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]isoquinolin-1-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[3-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]isoquinolin-1-yl]phenyl]methyl]methanesulfonamide
• PubChem CID: 147677025
• Molecular Formula: C29H24F2N2O5S
• Molecular Weight: 550.58 g/mol
• Exact Mass: 550.14
• IUPAC Name: N-[[4-[3-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]isoquinolin-1-yl]phenyl]methyl]methanesulfonamide
• SMILES: CS(=O)(=O)NCc1ccc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1
• InChI: InChI=1S/C29H24F2N2O5S/c1-39(35,36)32-17-18-6-8-19(9-7-18)27-23-5-3-2-4-20(23)14-22(33-27)16-26(34)28(12-13-28)21-10-11-24-25(15-21)38-29(30,31)37-24/h2-11,14-15,32H,12-13,16-17H2,1H3
• InChIKey: GOJGQHINVDYJJK-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 94.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.58
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]isoquinolin-1-yl]phenyl]methyl]methanesulfonamide?

The IUPAC name of N-[[4-[3-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]isoquinolin-1-yl]phenyl]methyl]methanesulfonamide (CID 147677025) is N-[[4-[3-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]isoquinolin-1-yl]phenyl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[4-[3-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]isoquinolin-1-yl]phenyl]methyl]methanesulfonamide?

The canonical SMILES for N-[[4-[3-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]isoquinolin-1-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1ccc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1.

What is the InChIKey of N-[[4-[3-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]isoquinolin-1-yl]phenyl]methyl]methanesulfonamide?

The InChIKey is GOJGQHINVDYJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N2O5S/c1-39(35,36)32-17-18-6-8-19(9-7-18)27-23-5-3-2-4-20(23)14-22(33-27)16-26(34)28(12-13-28)21-10-11-24-25(15-21)38-29(30,31)37-24/h2-11,14-15,32H,12-13,16-17H2,1H3.

What are the key properties of N-[[4-[3-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]isoquinolin-1-yl]phenyl]methyl]methanesulfonamide?

N-[[4-[3-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]isoquinolin-1-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 550.58 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]isoquinolin-1-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 147677025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).