N-[2-chloro-4-[[2,3-dihydro-1,4-benzodioxin-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide

C28H28ClFN4O5S — CID 91468699

About N-[2-chloro-4-[[2,3-dihydro-1,4-benzodioxin-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide

N-[2-chloro-4-[[2,3-dihydro-1,4-benzodioxin-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide (PubChem CID 91468699) has the molecular formula C28H28ClFN4O5S and a molecular weight of 587.07 g/mol. Its IUPAC name is N-[2-chloro-4-[[2,3-dihydro-1,4-benzodioxin-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[[2,3-dihydro-1,4-benzodioxin-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide
• PubChem CID: 91468699
• Molecular Formula: C28H28ClFN4O5S
• Molecular Weight: 587.07 g/mol
• Exact Mass: 586.15
• IUPAC Name: N-[2-chloro-4-[[2,3-dihydro-1,4-benzodioxin-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide
• SMILES: CN(C)CCN(c1ccc(/N=C(\c2ccc3c(c2)OCCO3)C2C(=O)Nc3cc(F)ccc32)cc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C28H28ClFN4O5S/c1-33(2)10-11-34(40(3,36)37)23-8-6-19(16-21(23)29)31-27(17-4-9-24-25(14-17)39-13-12-38-24)26-20-7-5-18(30)15-22(20)32-28(26)35/h4-9,14-16,26H,10-13H2,1-3H3,(H,32,35)/b31-27+
• InChIKey: JRJXDJOZRJBHAS-TVKQRKNISA-N
• XLogP: 4.43
• TPSA: 100.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.07
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[[2,3-dihydro-1,4-benzodioxin-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide?

The IUPAC name of N-[2-chloro-4-[[2,3-dihydro-1,4-benzodioxin-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide (CID 91468699) is N-[2-chloro-4-[[2,3-dihydro-1,4-benzodioxin-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide.

What is the SMILES notation for N-[2-chloro-4-[[2,3-dihydro-1,4-benzodioxin-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide?

The canonical SMILES for N-[2-chloro-4-[[2,3-dihydro-1,4-benzodioxin-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide is CN(C)CCN(c1ccc(/N=C(\c2ccc3c(c2)OCCO3)C2C(=O)Nc3cc(F)ccc32)cc1Cl)S(C)(=O)=O.

What is the InChIKey of N-[2-chloro-4-[[2,3-dihydro-1,4-benzodioxin-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide?

The InChIKey is JRJXDJOZRJBHAS-TVKQRKNISA-N. The full InChI is InChI=1S/C28H28ClFN4O5S/c1-33(2)10-11-34(40(3,36)37)23-8-6-19(16-21(23)29)31-27(17-4-9-24-25(14-17)39-13-12-38-24)26-20-7-5-18(30)15-22(20)32-28(26)35/h4-9,14-16,26H,10-13H2,1-3H3,(H,32,35)/b31-27+.

What are the key properties of N-[2-chloro-4-[[2,3-dihydro-1,4-benzodioxin-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide?

N-[2-chloro-4-[[2,3-dihydro-1,4-benzodioxin-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide has a molecular weight of 587.07 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[[2,3-dihydro-1,4-benzodioxin-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide is sourced from PubChem (CID 91468699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).