3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-1-(2,2-difluoroethyl)-N-(3-hydroxy-2,2-dimethylpropyl)pyrazole-5-sulfonamide

C29H31ClF2N4O5S — CID 11556333

About 3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-1-(2,2-difluoroethyl)-N-(3-hydroxy-2,2-dimethylpropyl)pyrazole-5-sulfonamide

3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-1-(2,2-difluoroethyl)-N-(3-hydroxy-2,2-dimethylpropyl)pyrazole-5-sulfonamide (PubChem CID 11556333) has the molecular formula C29H31ClF2N4O5S and a molecular weight of 621.11 g/mol. Its IUPAC name is 3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-1-(2,2-difluoroethyl)-N-(3-hydroxy-2,2-dimethylpropyl)pyrazole-5-sulfonamide.

Molecular Properties

• Compound Name: 3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-1-(2,2-difluoroethyl)-N-(3-hydroxy-2,2-dimethylpropyl)pyrazole-5-sulfonamide
• PubChem CID: 11556333
• Molecular Formula: C29H31ClF2N4O5S
• Molecular Weight: 621.11 g/mol
• Exact Mass: 620.17
• IUPAC Name: 3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-1-(2,2-difluoroethyl)-N-(3-hydroxy-2,2-dimethylpropyl)pyrazole-5-sulfonamide
• SMILES: CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(S(=O)(=O)NCC(C)(C)CO)n(CC(F)F)n1
• InChI: InChI=1S/C29H31ClF2N4O5S/c1-4-23(38)27-26(18-8-6-5-7-9-18)22-12-19(30)10-11-21(22)28(39)35(27)14-20-13-25(36(34-20)15-24(31)32)42(40,41)33-16-29(2,3)17-37/h5-13,24,33,37H,4,14-17H2,1-3H3
• InChIKey: AKIJMJWDJBMSNS-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 123.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.11
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-1-(2,2-difluoroethyl)-N-(3-hydroxy-2,2-dimethylpropyl)pyrazole-5-sulfonamide?

The IUPAC name of 3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-1-(2,2-difluoroethyl)-N-(3-hydroxy-2,2-dimethylpropyl)pyrazole-5-sulfonamide (CID 11556333) is 3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-1-(2,2-difluoroethyl)-N-(3-hydroxy-2,2-dimethylpropyl)pyrazole-5-sulfonamide.

What is the SMILES notation for 3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-1-(2,2-difluoroethyl)-N-(3-hydroxy-2,2-dimethylpropyl)pyrazole-5-sulfonamide?

The canonical SMILES for 3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-1-(2,2-difluoroethyl)-N-(3-hydroxy-2,2-dimethylpropyl)pyrazole-5-sulfonamide is CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(S(=O)(=O)NCC(C)(C)CO)n(CC(F)F)n1.

What is the InChIKey of 3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-1-(2,2-difluoroethyl)-N-(3-hydroxy-2,2-dimethylpropyl)pyrazole-5-sulfonamide?

The InChIKey is AKIJMJWDJBMSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N4O5S/c1-4-23(38)27-26(18-8-6-5-7-9-18)22-12-19(30)10-11-21(22)28(39)35(27)14-20-13-25(36(34-20)15-24(31)32)42(40,41)33-16-29(2,3)17-37/h5-13,24,33,37H,4,14-17H2,1-3H3.

What are the key properties of 3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-1-(2,2-difluoroethyl)-N-(3-hydroxy-2,2-dimethylpropyl)pyrazole-5-sulfonamide?

3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-1-(2,2-difluoroethyl)-N-(3-hydroxy-2,2-dimethylpropyl)pyrazole-5-sulfonamide has a molecular weight of 621.11 g/mol, XLogP of 4.72, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-1-(2,2-difluoroethyl)-N-(3-hydroxy-2,2-dimethylpropyl)pyrazole-5-sulfonamide is sourced from PubChem (CID 11556333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).