N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C27H25FN2O7S — CID 1169997

About N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 1169997) has the molecular formula C27H25FN2O7S and a molecular weight of 540.57 g/mol. Its IUPAC name is N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

• Compound Name: N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• PubChem CID: 1169997
• Molecular Formula: C27H25FN2O7S
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.14
• IUPAC Name: N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• SMILES: COc1cc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C27H25FN2O7S/c1-34-24-12-18-11-19(27(31)29-22(18)14-25(24)35-2)16-30(15-17-3-5-20(28)6-4-17)38(32,33)21-7-8-23-26(13-21)37-10-9-36-23/h3-8,11-14H,9-10,15-16H2,1-2H3,(H,29,31)
• InChIKey: VHQNOFQIHZDGKX-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 107.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The IUPAC name of N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 1169997) is N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

What is the SMILES notation for N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The canonical SMILES for N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is COc1cc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2cc1OC.

What is the InChIKey of N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The InChIKey is VHQNOFQIHZDGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O7S/c1-34-24-12-18-11-19(27(31)29-22(18)14-25(24)35-2)16-30(15-17-3-5-20(28)6-4-17)38(32,33)21-7-8-23-26(13-21)37-10-9-36-23/h3-8,11-14H,9-10,15-16H2,1-2H3,(H,29,31).

What are the key properties of N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 540.57 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 1169997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).