N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

C25H21FN2O6S — CID 1164989

About N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (PubChem CID 1164989) has the molecular formula C25H21FN2O6S and a molecular weight of 496.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
• PubChem CID: 1164989
• Molecular Formula: C25H21FN2O6S
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.11
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
• SMILES: COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3F)cc2c1
• InChI: InChI=1S/C25H21FN2O6S/c1-32-19-7-8-21-17(12-19)11-18(25(29)27-21)14-28(35(30,31)24-5-3-2-4-20(24)26)13-16-6-9-22-23(10-16)34-15-33-22/h2-12H,13-15H2,1H3,(H,27,29)
• InChIKey: SXHHEBPZZBKVBS-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 97.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (CID 1164989) is N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3F)cc2c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?

The InChIKey is SXHHEBPZZBKVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O6S/c1-32-19-7-8-21-17(12-19)11-18(25(29)27-21)14-28(35(30,31)24-5-3-2-4-20(24)26)13-16-6-9-22-23(10-16)34-15-33-22/h2-12H,13-15H2,1H3,(H,27,29).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide has a molecular weight of 496.52 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 1164989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).