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

C20H22N2O4S — CID 109054366

IUPAC3-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide
SMILESCc1ccc(CNC(=O)c2cccc(C(=O)NC3CCS(=O)(=O)C3)c2)cc1
InChIInChI=1S/C20H22N2O4S/c1-14-5-7-15(8-6-14)12-21-19(23)16-3-2-4-17(11-16)20(24)22-18-9-10-27(25,26)13-18/h2-8,11,18H,9-10,12-13H2,1H3,(H,21,23)(H,22,24)
InChIKeyPBOSRPLDUFRWMM-UHFFFAOYSA-N
MW386.47 g/mol
LogP1.84
Rot. Bonds5

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

3-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide (PubChem CID 109054366) 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-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide
PubChem CID109054366
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name3-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide
SMILESCc1ccc(CNC(=O)c2cccc(C(=O)NC3CCS(=O)(=O)C3)c2)cc1
InChIInChI=1S/C20H22N2O4S/c1-14-5-7-15(8-6-14)12-21-19(23)16-3-2-4-17(11-16)20(24)22-18-9-10-27(25,26)13-18/h2-8,11,18H,9-10,12-13H2,1H3,(H,21,23)(H,22,24)
InChIKeyPBOSRPLDUFRWMM-UHFFFAOYSA-N
XLogP1.84
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-cyclohexyl-1-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109052147
3-N-(1,1-dioxothiolan-3-yl)-1-N-pentylbenzene-1,3-dicarboxamide
CID 109055570
3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055261
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylphenyl)benzamide
CID 95741050
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 43156321
6-N-(1,1-dioxothiolan-3-yl)-2-N-[(3-methylphenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097427
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
CID 43176544
1-N-benzyl-3-N-cyclopropylbenzene-1,3-dicarboxamide
CID 109050687
1-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide
CID 109055580
3-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 51240308
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide (CID 109054366) is 3-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide is Cc1ccc(CNC(=O)c2cccc(C(=O)NC3CCS(=O)(=O)C3)c2)cc1.
What is the InChIKey of 3-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide?
The InChIKey is PBOSRPLDUFRWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-14-5-7-15(8-6-14)12-21-19(23)16-3-2-4-17(11-16)20(24)22-18-9-10-27(25,26)13-18/h2-8,11,18H,9-10,12-13H2,1H3,(H,21,23)(H,22,24).
What are the key properties of 3-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide?
3-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 386.47 g/mol, XLogP of 1.84, 5 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-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 109054366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).