4-N-(1,1-dioxothiolan-3-yl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide

C19H19FN2O4S — CID 109047168

IUPAC4-N-(1,1-dioxothiolan-3-yl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
SMILESO=C(NCc1ccccc1F)c1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H19FN2O4S/c20-17-4-2-1-3-15(17)11-21-18(23)13-5-7-14(8-6-13)19(24)22-16-9-10-27(25,26)12-16/h1-8,16H,9-12H2,(H,21,23)(H,22,24)
InChIKeyPDKPQDJZFQVKDA-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.67
Rot. Bonds5

About 4-N-(1,1-dioxothiolan-3-yl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide

4-N-(1,1-dioxothiolan-3-yl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide (PubChem CID 109047168) has the molecular formula C19H19FN2O4S and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
PubChem CID109047168
Molecular FormulaC19H19FN2O4S
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
SMILESO=C(NCc1ccccc1F)c1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H19FN2O4S/c20-17-4-2-1-3-15(17)11-21-18(23)13-5-7-14(8-6-13)19(24)22-16-9-10-27(25,26)12-16/h1-8,16H,9-12H2,(H,21,23)(H,22,24)
InChIKeyPDKPQDJZFQVKDA-UHFFFAOYSA-N
XLogP1.67
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-fluorophenyl)methyl]acetamide
CID 108997638
1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
4-N-cyclopropyl-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,4-dicarboxamide
CID 109043298
3-N-cyclopentyl-1-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide
CID 109051825
N-(1,1-dioxothiolan-3-yl)-4-[(2-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109211268
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2-(2-fluorophenyl)acetamide
CID 110722984
1-N-butyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109043672
3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055261

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide (CID 109047168) is 4-N-(1,1-dioxothiolan-3-yl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide is O=C(NCc1ccccc1F)c1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide?
The InChIKey is PDKPQDJZFQVKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4S/c20-17-4-2-1-3-15(17)11-21-18(23)13-5-7-14(8-6-13)19(24)22-16-9-10-27(25,26)12-16/h1-8,16H,9-12H2,(H,21,23)(H,22,24).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide?
4-N-(1,1-dioxothiolan-3-yl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide has a molecular weight of 390.44 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothiolan-3-yl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 109047168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).