N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide

C14H19NO5S — CID 46560159

IUPACN-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide
SMILESCOc1cc(C(=O)NC2CCS(=O)(=O)C2)cc(OC)c1C
InChIInChI=1S/C14H19NO5S/c1-9-12(19-2)6-10(7-13(9)20-3)14(16)15-11-4-5-21(17,18)8-11/h6-7,11H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyDXSDKNHMHXXSIU-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.93
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide

N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide (PubChem CID 46560159) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide
PubChem CID46560159
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide
SMILESCOc1cc(C(=O)NC2CCS(=O)(=O)C2)cc(OC)c1C
InChIInChI=1S/C14H19NO5S/c1-9-12(19-2)6-10(7-13(9)20-3)14(16)15-11-4-5-21(17,18)8-11/h6-7,11H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyDXSDKNHMHXXSIU-UHFFFAOYSA-N
XLogP0.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-3-methoxybenzamide
CID 27710236
2-(2,6-dimethoxy-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 29357148
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
CID 43176544
2-(4,5-dimethoxy-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110770066
N-(1,1-dioxothiolan-3-yl)-2-methoxy-5-propan-2-ylbenzamide
CID 110761451
N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide
CID 5182225
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
3-bromo-N-(1,1-dioxothian-3-yl)-5-methylbenzamide
CID 104852729
3,5-dimethoxy-4-methyl-N-piperidin-3-ylbenzamide;hydrochloride
CID 119429058
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide
CID 42570988
1-(3,4-dimethoxyphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone
CID 94327694
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-pentoxybenzamide
CID 18848405

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide (CID 46560159) is N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide is COc1cc(C(=O)NC2CCS(=O)(=O)C2)cc(OC)c1C.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide?
The InChIKey is DXSDKNHMHXXSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-9-12(19-2)6-10(7-13(9)20-3)14(16)15-11-4-5-21(17,18)8-11/h6-7,11H,4-5,8H2,1-3H3,(H,15,16).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide?
N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide has a molecular weight of 313.38 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide is sourced from PubChem (CID 46560159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).