4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide

C20H22N2O4S — CID 109048143

IUPAC4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide
SMILESCc1ccc(C)c(NC(=O)c2ccc(C(=O)NC3CCS(=O)(=O)C3)cc2)c1
InChIInChI=1S/C20H22N2O4S/c1-13-3-4-14(2)18(11-13)22-20(24)16-7-5-15(6-8-16)19(23)21-17-9-10-27(25,26)12-17/h3-8,11,17H,9-10,12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyULQDHFMZOAQOIO-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.47
Rot. Bonds4

About 4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide

4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide (PubChem CID 109048143) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide
PubChem CID109048143
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide
SMILESCc1ccc(C)c(NC(=O)c2ccc(C(=O)NC3CCS(=O)(=O)C3)cc2)c1
InChIInChI=1S/C20H22N2O4S/c1-13-3-4-14(2)18(11-13)22-20(24)16-7-5-15(6-8-16)19(23)21-17-9-10-27(25,26)12-17/h3-8,11,17H,9-10,12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyULQDHFMZOAQOIO-UHFFFAOYSA-N
XLogP2.47
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-(2,5-dimethylphenyl)-6-N-(1,1-dioxothiolan-3-yl)pyridine-2,6-dicarboxamide
CID 109098733
N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
CID 109260870
1-N-(2,5-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide
CID 109138199
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid
CID 61182175
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
CID 43176544
N-(2,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
CID 109026478
4-N-(2,4-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyridine-2,4-dicarboxamide
CID 109088358
N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidine-4-carboxamide
CID 109372398
N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351743
5-N-(1,1-dioxothiolan-3-yl)-3-N-(4-methylphenyl)pyridine-3,5-dicarboxamide
CID 109106500
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide (CID 109048143) is 4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide is Cc1ccc(C)c(NC(=O)c2ccc(C(=O)NC3CCS(=O)(=O)C3)cc2)c1.
What is the InChIKey of 4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide?
The InChIKey is ULQDHFMZOAQOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13-3-4-14(2)18(11-13)22-20(24)16-7-5-15(6-8-16)19(23)21-17-9-10-27(25,26)12-17/h3-8,11,17H,9-10,12H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of 4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide?
4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide has a molecular weight of 386.47 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 109048143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).