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

C27H23FN2O7S — CID 1165730

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

methyl 3-[(4-fluorophenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate (PubChem CID 1165730) has the molecular formula C27H23FN2O7S and a molecular weight of 538.55 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[(4-fluorophenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate
• PubChem CID: 1165730
• Molecular Formula: C27H23FN2O7S
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.12
• IUPAC Name: methyl 3-[(4-fluorophenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate
• SMILES: COC(=O)c1cccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1
• InChI: InChI=1S/C27H23FN2O7S/c1-35-27(32)18-3-2-4-22(12-18)38(33,34)30(15-17-5-7-21(28)8-6-17)16-20-11-19-13-24-25(37-10-9-36-24)14-23(19)29-26(20)31/h2-8,11-14H,9-10,15-16H2,1H3,(H,29,31)
• InChIKey: NTMREVUDRBWJLY-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 115.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-[(4-fluorophenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate (CID 1165730) is methyl 3-[(4-fluorophenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate.

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

The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1.

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

The InChIKey is NTMREVUDRBWJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O7S/c1-35-27(32)18-3-2-4-22(12-18)38(33,34)30(15-17-5-7-21(28)8-6-17)16-20-11-19-13-24-25(37-10-9-36-24)14-23(19)29-26(20)31/h2-8,11-14H,9-10,15-16H2,1H3,(H,29,31).

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

methyl 3-[(4-fluorophenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate has a molecular weight of 538.55 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(4-fluorophenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate is sourced from PubChem (CID 1165730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).