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

C26H23FN2O6S — CID 3184316

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

N-[(4-fluorophenyl)methyl]-4-methoxy-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide (PubChem CID 3184316) has the molecular formula C26H23FN2O6S and a molecular weight of 510.54 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-methoxy-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]-4-methoxy-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
• PubChem CID: 3184316
• Molecular Formula: C26H23FN2O6S
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.13
• IUPAC Name: N-[(4-fluorophenyl)methyl]-4-methoxy-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1
• InChI: InChI=1S/C26H23FN2O6S/c1-33-21-6-8-22(9-7-21)36(31,32)29(15-17-2-4-20(27)5-3-17)16-19-12-18-13-24-25(35-11-10-34-24)14-23(18)28-26(19)30/h2-9,12-14H,10-11,15-16H2,1H3,(H,28,30)
• InChIKey: YVQRSTYYIKYVNN-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 97.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-methoxy-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]-4-methoxy-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide (CID 3184316) is N-[(4-fluorophenyl)methyl]-4-methoxy-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]-4-methoxy-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]-4-methoxy-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1.

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

The InChIKey is YVQRSTYYIKYVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O6S/c1-33-21-6-8-22(9-7-21)36(31,32)29(15-17-2-4-20(27)5-3-17)16-19-12-18-13-24-25(35-11-10-34-24)14-23(18)28-26(19)30/h2-9,12-14H,10-11,15-16H2,1H3,(H,28,30).

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

N-[(4-fluorophenyl)methyl]-4-methoxy-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide has a molecular weight of 510.54 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-4-methoxy-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 3184316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).