[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-[(2-fluorophenyl)sulfamoyl]benzoate

C24H21FN2O7S — CID 2495917

About [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-[(2-fluorophenyl)sulfamoyl]benzoate

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-[(2-fluorophenyl)sulfamoyl]benzoate (PubChem CID 2495917) has the molecular formula C24H21FN2O7S and a molecular weight of 500.50 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-[(2-fluorophenyl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-[(2-fluorophenyl)sulfamoyl]benzoate
• PubChem CID: 2495917
• Molecular Formula: C24H21FN2O7S
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.11
• IUPAC Name: [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-[(2-fluorophenyl)sulfamoyl]benzoate
• SMILES: C[C@@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H21FN2O7S/c1-15(23(28)26-13-16-9-10-21-22(11-16)33-14-32-21)34-24(29)17-5-4-6-18(12-17)35(30,31)27-20-8-3-2-7-19(20)25/h2-12,15,27H,13-14H2,1H3,(H,26,28)/t15-/m1/s1
• InChIKey: BRIYOHHQTVQCGO-OAHLLOKOSA-N
• XLogP: 3.22
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.50
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-[(2-fluorophenyl)sulfamoyl]benzoate?

The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-[(2-fluorophenyl)sulfamoyl]benzoate (CID 2495917) is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-[(2-fluorophenyl)sulfamoyl]benzoate.

What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-[(2-fluorophenyl)sulfamoyl]benzoate?

The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-[(2-fluorophenyl)sulfamoyl]benzoate is C[C@@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)C(=O)NCc1ccc2c(c1)OCO2.

What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-[(2-fluorophenyl)sulfamoyl]benzoate?

The InChIKey is BRIYOHHQTVQCGO-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H21FN2O7S/c1-15(23(28)26-13-16-9-10-21-22(11-16)33-14-32-21)34-24(29)17-5-4-6-18(12-17)35(30,31)27-20-8-3-2-7-19(20)25/h2-12,15,27H,13-14H2,1H3,(H,26,28)/t15-/m1/s1.

What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-[(2-fluorophenyl)sulfamoyl]benzoate?

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-[(2-fluorophenyl)sulfamoyl]benzoate has a molecular weight of 500.50 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-[(2-fluorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2495917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).