N-[(4-fluorophenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide

C25H21FN2O5S — CID 1168680

About N-[(4-fluorophenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide

N-[(4-fluorophenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide (PubChem CID 1168680) has the molecular formula C25H21FN2O5S and a molecular weight of 480.52 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
• PubChem CID: 1168680
• Molecular Formula: C25H21FN2O5S
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.12
• IUPAC Name: N-[(4-fluorophenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
• SMILES: O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)OCCO3
• InChI: InChI=1S/C25H21FN2O5S/c26-20-8-6-17(7-9-20)15-28(34(30,31)21-4-2-1-3-5-21)16-19-12-18-13-23-24(33-11-10-32-23)14-22(18)27-25(19)29/h1-9,12-14H,10-11,15-16H2,(H,27,29)
• InChIKey: HZBMIUUEDVBMLG-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide (CID 1168680) is N-[(4-fluorophenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide is O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)OCCO3.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide?

The InChIKey is HZBMIUUEDVBMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O5S/c26-20-8-6-17(7-9-20)15-28(34(30,31)21-4-2-1-3-5-21)16-19-12-18-13-23-24(33-11-10-32-23)14-22(18)27-25(19)29/h1-9,12-14H,10-11,15-16H2,(H,27,29).

What are the key properties of N-[(4-fluorophenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide?

N-[(4-fluorophenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide has a molecular weight of 480.52 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 1168680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).