3-cyano-N-(1,1-dioxothian-3-yl)benzamide

C13H14N2O3S — CID 63922155

IUPAC3-cyano-N-(1,1-dioxothian-3-yl)benzamide
SMILESN#Cc1cccc(C(=O)NC2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C13H14N2O3S/c14-8-10-3-1-4-11(7-10)13(16)15-12-5-2-6-19(17,18)9-12/h1,3-4,7,12H,2,5-6,9H2,(H,15,16)
InChIKeyXROGDBBVSLOLNR-UHFFFAOYSA-N
MW278.33 g/mol
LogP0.87
Rot. Bonds2

About 3-cyano-N-(1,1-dioxothian-3-yl)benzamide

3-cyano-N-(1,1-dioxothian-3-yl)benzamide (PubChem CID 63922155) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-cyano-N-(1,1-dioxothian-3-yl)benzamide.

Molecular Properties

Compound Name3-cyano-N-(1,1-dioxothian-3-yl)benzamide
PubChem CID63922155
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name3-cyano-N-(1,1-dioxothian-3-yl)benzamide
SMILESN#Cc1cccc(C(=O)NC2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C13H14N2O3S/c14-8-10-3-1-4-11(7-10)13(16)15-12-5-2-6-19(17,18)9-12/h1,3-4,7,12H,2,5-6,9H2,(H,15,16)
InChIKeyXROGDBBVSLOLNR-UHFFFAOYSA-N
XLogP0.87
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide
CID 95264332
(Z)-3-(3-cyanophenyl)-N-[(3R)-1,1-dioxothian-3-yl]prop-2-enamide
CID 97359258
4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7123831
4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7123830
3-cyano-N-(2-oxoazepan-4-yl)benzamide
CID 19090425
N-(1,1-dioxothian-3-yl)-4-hydroxybenzamide
CID 63921781
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
3-cyano-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide
CID 60630273
N-(1-acetylpiperidin-4-yl)-3-cyanobenzamide
CID 46612755
3-cyano-N-(3,3-dimethylcyclopentyl)benzamide
CID 115880768
N-cyclopentyl-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39335172
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(1,1-dioxothian-3-yl)benzamide?
The IUPAC name of 3-cyano-N-(1,1-dioxothian-3-yl)benzamide (CID 63922155) is 3-cyano-N-(1,1-dioxothian-3-yl)benzamide.
What is the SMILES notation for 3-cyano-N-(1,1-dioxothian-3-yl)benzamide?
The canonical SMILES for 3-cyano-N-(1,1-dioxothian-3-yl)benzamide is N#Cc1cccc(C(=O)NC2CCCS(=O)(=O)C2)c1.
What is the InChIKey of 3-cyano-N-(1,1-dioxothian-3-yl)benzamide?
The InChIKey is XROGDBBVSLOLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c14-8-10-3-1-4-11(7-10)13(16)15-12-5-2-6-19(17,18)9-12/h1,3-4,7,12H,2,5-6,9H2,(H,15,16).
What are the key properties of 3-cyano-N-(1,1-dioxothian-3-yl)benzamide?
3-cyano-N-(1,1-dioxothian-3-yl)benzamide has a molecular weight of 278.33 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(1,1-dioxothian-3-yl)benzamide is sourced from PubChem (CID 63922155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).