3-[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide

C29H26ClN5O3S — CID 71276102

About 3-[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide

3-[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 71276102) has the molecular formula C29H26ClN5O3S and a molecular weight of 560.08 g/mol. Its IUPAC name is 3-[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 71276102
• Molecular Formula: C29H26ClN5O3S
• Molecular Weight: 560.08 g/mol
• Exact Mass: 559.14
• IUPAC Name: 3-[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
• SMILES: C[C@H](Nc1ncncc1-c1cccc(S(=O)(=O)N(C)C)c1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C29H26ClN5O3S/c1-19(26-16-21-10-8-14-25(30)27(21)29(36)35(26)22-11-5-4-6-12-22)33-28-24(17-31-18-32-28)20-9-7-13-23(15-20)39(37,38)34(2)3/h4-19H,1-3H3,(H,31,32,33)/t19-/m0/s1
• InChIKey: HJIYOTXSCGKWOZ-IBGZPJMESA-N
• XLogP: 5.52
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.08
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 3-[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide (CID 71276102) is 3-[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 3-[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 3-[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide is C[C@H](Nc1ncncc1-c1cccc(S(=O)(=O)N(C)C)c1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is HJIYOTXSCGKWOZ-IBGZPJMESA-N. The full InChI is InChI=1S/C29H26ClN5O3S/c1-19(26-16-21-10-8-14-25(30)27(21)29(36)35(26)22-11-5-4-6-12-22)33-28-24(17-31-18-32-28)20-9-7-13-23(15-20)39(37,38)34(2)3/h4-19H,1-3H3,(H,31,32,33)/t19-/m0/s1.

What are the key properties of 3-[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?

3-[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 560.08 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 71276102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).