4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide

C12H12N2O3S — CID 7123830

IUPAC4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
SMILESN#Cc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H12N2O3S/c13-7-9-1-3-10(4-2-9)12(15)14-11-5-6-18(16,17)8-11/h1-4,11H,5-6,8H2,(H,14,15)/t11-/m1/s1
InChIKeyCYANQCVVWUFQFE-LLVKDONJSA-N
MW264.31 g/mol
LogP0.48
Rot. Bonds2

About 4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide

4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide (PubChem CID 7123830) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
PubChem CID7123830
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
SMILESN#Cc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H12N2O3S/c13-7-9-1-3-10(4-2-9)12(15)14-11-5-6-18(16,17)8-11/h1-4,11H,5-6,8H2,(H,14,15)/t11-/m1/s1
InChIKeyCYANQCVVWUFQFE-LLVKDONJSA-N
XLogP0.48
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7123831
N-(1,1-dioxothiolan-3-yl)-4-(3-hydroxyprop-1-ynyl)benzamide
CID 60815579
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
3-cyano-N-(1,1-dioxothian-3-yl)benzamide
CID 63922155
4-N-(4-cyanophenyl)-2-N-(1,1-dioxothiolan-3-yl)pyridine-2,4-dicarboxamide
CID 109088380
N-[(3S)-1,1-dioxothiolan-3-yl]-4-propan-2-yloxybenzamide
CID 7164305
4-(cyclopropylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 109058398
N-(1,1-dioxothian-3-yl)-4-hydroxybenzamide
CID 63921781
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
CID 43176544

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide?
The IUPAC name of 4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide (CID 7123830) is 4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide?
The canonical SMILES for 4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide is N#Cc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide?
The InChIKey is CYANQCVVWUFQFE-LLVKDONJSA-N. The full InChI is InChI=1S/C12H12N2O3S/c13-7-9-1-3-10(4-2-9)12(15)14-11-5-6-18(16,17)8-11/h1-4,11H,5-6,8H2,(H,14,15)/t11-/m1/s1.
What are the key properties of 4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide?
4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide has a molecular weight of 264.31 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide is sourced from PubChem (CID 7123830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).