(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C24H22FNO6S — CID 40893354

IUPAC(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C([C@H]1COc2ccccc2O1)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C24H22FNO6S/c25-17-7-5-16(6-8-17)20-10-9-19(31-20)13-26(18-11-12-33(28,29)15-18)24(27)23-14-30-21-3-1-2-4-22(21)32-23/h1-10,18,23H,11-15H2/t18-,23+/m0/s1
InChIKeyHUTCHERRHNGPKY-FDDCHVKYSA-N
MW471.51 g/mol
LogP3.44
Rot. Bonds5

About (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 40893354) has the molecular formula C24H22FNO6S and a molecular weight of 471.51 g/mol. Its IUPAC name is (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID40893354
Molecular FormulaC24H22FNO6S
Molecular Weight471.51 g/mol
Exact Mass471.12
IUPAC Name(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C([C@H]1COc2ccccc2O1)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C24H22FNO6S/c25-17-7-5-16(6-8-17)20-10-9-19(31-20)13-26(18-11-12-33(28,29)15-18)24(27)23-14-30-21-3-1-2-4-22(21)32-23/h1-10,18,23H,11-15H2/t18-,23+/m0/s1
InChIKeyHUTCHERRHNGPKY-FDDCHVKYSA-N
XLogP3.44
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

(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
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40654152
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 35043550
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39835672
N-(1,1-dioxothiolan-3-yl)-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 17013166
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-(2-methylphenoxy)acetamide
CID 41057886
N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]acetamide
CID 17013262
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39835680
(3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1281529
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenoxy)-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]propanamide
CID 35127965
N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18818253
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]benzamide
CID 40944705

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (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) is (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C([C@H]1COc2ccccc2O1)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is HUTCHERRHNGPKY-FDDCHVKYSA-N. The full InChI is InChI=1S/C24H22FNO6S/c25-17-7-5-16(6-8-17)20-10-9-19(31-20)13-26(18-11-12-33(28,29)15-18)24(27)23-14-30-21-3-1-2-4-22(21)32-23/h1-10,18,23H,11-15H2/t18-,23+/m0/s1.
What are the key properties of (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 40893354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).