(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H20FNO5S — CID 39835672

About (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 39835672) has the molecular formula C20H20FNO5S and a molecular weight of 405.45 g/mol. Its IUPAC name is (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 39835672
• Molecular Formula: C20H20FNO5S
• Molecular Weight: 405.45 g/mol
• Exact Mass: 405.10
• IUPAC Name: (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: O=C([C@@H]1COc2ccccc2O1)N(Cc1cccc(F)c1)[C@@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H20FNO5S/c21-15-5-3-4-14(10-15)11-22(16-8-9-28(24,25)13-16)20(23)19-12-26-17-6-1-2-7-18(17)27-19/h1-7,10,16,19H,8-9,11-13H2/t16-,19+/m1/s1
• InChIKey: VXDWYMLBYQJWFR-APWZRJJASA-N
• XLogP: 2.18
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.45
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 39835672) is (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C([C@@H]1COc2ccccc2O1)N(Cc1cccc(F)c1)[C@@H]1CCS(=O)(=O)C1.

What is the InChIKey of (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is VXDWYMLBYQJWFR-APWZRJJASA-N. The full InChI is InChI=1S/C20H20FNO5S/c21-15-5-3-4-14(10-15)11-22(16-8-9-28(24,25)13-16)20(23)19-12-26-17-6-1-2-7-18(17)27-19/h1-7,10,16,19H,8-9,11-13H2/t16-,19+/m1/s1.

What are the key properties of (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 405.45 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 39835672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).