3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide

C29H24N6O3S — CID 157374645

About 3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide

3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide (PubChem CID 157374645) has the molecular formula C29H24N6O3S and a molecular weight of 536.62 g/mol. Its IUPAC name is 3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide
• PubChem CID: 157374645
• Molecular Formula: C29H24N6O3S
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.16
• IUPAC Name: 3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide
• SMILES: [C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(S(N)(=O)=O)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C29H24N6O3S/c1-18(33-28-25(31-3)17-32-19(2)34-28)26-16-21-10-8-14-24(20-9-7-13-23(15-20)39(30,37)38)27(21)29(36)35(26)22-11-5-4-6-12-22/h4-18H,1-2H3,(H2,30,37,38)(H,32,33,34)/t18-/m0/s1
• InChIKey: LUAAEHCFSVRTOG-SFHVURJKSA-N
• XLogP: 5.13
• TPSA: 124.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide?

The IUPAC name of 3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide (CID 157374645) is 3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide.

What is the SMILES notation for 3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide?

The canonical SMILES for 3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide is [C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(S(N)(=O)=O)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide?

The InChIKey is LUAAEHCFSVRTOG-SFHVURJKSA-N. The full InChI is InChI=1S/C29H24N6O3S/c1-18(33-28-25(31-3)17-32-19(2)34-28)26-16-21-10-8-14-24(20-9-7-13-23(15-20)39(30,37)38)27(21)29(36)35(26)22-11-5-4-6-12-22/h4-18H,1-2H3,(H2,30,37,38)(H,32,33,34)/t18-/m0/s1.

What are the key properties of 3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide?

3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide has a molecular weight of 536.62 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide is sourced from PubChem (CID 157374645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).