3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide

C20H22N2O4S — CID 109055261

IUPAC3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
SMILESO=C(NCCc1ccccc1)c1cccc(C(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C20H22N2O4S/c23-19(21-11-9-15-5-2-1-3-6-15)16-7-4-8-17(13-16)20(24)22-18-10-12-27(25,26)14-18/h1-8,13,18H,9-12,14H2,(H,21,23)(H,22,24)
InChIKeyKUKWOFIZEPGGGN-UHFFFAOYSA-N
MW386.47 g/mol
LogP1.58
Rot. Bonds6

About 3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide

3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide (PubChem CID 109055261) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
PubChem CID109055261
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
SMILESO=C(NCCc1ccccc1)c1cccc(C(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C20H22N2O4S/c23-19(21-11-9-15-5-2-1-3-6-15)16-7-4-8-17(13-16)20(24)22-18-10-12-27(25,26)14-18/h1-8,13,18H,9-12,14H2,(H,21,23)(H,22,24)
InChIKeyKUKWOFIZEPGGGN-UHFFFAOYSA-N
XLogP1.58
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide
CID 39337107
3-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 110355698
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 43156321
3-N-(1,1-dioxothiolan-3-yl)-1-N-pentylbenzene-1,3-dicarboxamide
CID 109055570
3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 39352092
1-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide
CID 109055580
3-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054366
N-(1,1-dioxothiolan-3-yl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259509
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
3-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111772397

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide (CID 109055261) is 3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide is O=C(NCCc1ccccc1)c1cccc(C(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide?
The InChIKey is KUKWOFIZEPGGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c23-19(21-11-9-15-5-2-1-3-6-15)16-7-4-8-17(13-16)20(24)22-18-10-12-27(25,26)14-18/h1-8,13,18H,9-12,14H2,(H,21,23)(H,22,24).
What are the key properties of 3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide?
3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide has a molecular weight of 386.47 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 109055261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).