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

C20H20FNO5S — CID 40654152

IUPAC(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C([C@@H]1COc2ccccc2O1)N(Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H20FNO5S/c21-15-7-5-14(6-8-15)11-22(16-9-10-28(24,25)13-16)20(23)19-12-26-17-3-1-2-4-18(17)27-19/h1-8,16,19H,9-13H2/t16-,19+/m1/s1
InChIKeyKBWBYSAWSDEUSQ-APWZRJJASA-N
MW405.45 g/mol
LogP2.18
Rot. Bonds4

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

(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 40654152) 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-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID40654152
Molecular FormulaC20H20FNO5S
Molecular Weight405.45 g/mol
Exact Mass405.10
IUPAC Name(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C([C@@H]1COc2ccccc2O1)N(Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H20FNO5S/c21-15-7-5-14(6-8-15)11-22(16-9-10-28(24,25)13-16)20(23)19-12-26-17-3-1-2-4-18(17)27-19/h1-8,16,19H,9-13H2/t16-,19+/m1/s1
InChIKeyKBWBYSAWSDEUSQ-APWZRJJASA-N
XLogP2.18
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39835672
(3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1281529
(3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40893352
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40893354
N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18818253
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39835680
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 35043550
N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 665750
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 18817893
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluorobenzamide
CID 7544494
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-4-methylbenzamide
CID 18817810
5-(benzenesulfonyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 125434394

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 40654152) is (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-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-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C([C@@H]1COc2ccccc2O1)N(Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is KBWBYSAWSDEUSQ-APWZRJJASA-N. The full InChI is InChI=1S/C20H20FNO5S/c21-15-7-5-14(6-8-15)11-22(16-9-10-28(24,25)13-16)20(23)19-12-26-17-3-1-2-4-18(17)27-19/h1-8,16,19H,9-13H2/t16-,19+/m1/s1.
What are the key properties of (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-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-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 40654152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).