4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide

C13H16N2O4S — CID 9207165

IUPAC4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H16N2O4S/c14-13(17)10-1-3-11(4-2-10)15-12(16)7-9-5-6-20(18,19)8-9/h1-4,9H,5-8H2,(H2,14,17)(H,15,16)/t9-/m0/s1
InChIKeyURHQVWCYGVBLKR-VIFPVBQESA-N
MW296.35 g/mol
LogP0.55
Rot. Bonds4

About 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide

4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide (PubChem CID 9207165) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
PubChem CID9207165
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H16N2O4S/c14-13(17)10-1-3-11(4-2-10)15-12(16)7-9-5-6-20(18,19)8-9/h1-4,9H,5-8H2,(H2,14,17)(H,15,16)/t9-/m0/s1
InChIKeyURHQVWCYGVBLKR-VIFPVBQESA-N
XLogP0.55
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 43649099
N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55163078
2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 17463040
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]benzamide
CID 9044427
butyl 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate
CID 7223083
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 9043155
3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 4125020
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987
N-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 18590688
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 42335959
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide
CID 9046010
N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 16590105

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide (CID 9207165) is 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide is NC(=O)c1ccc(NC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide?
The InChIKey is URHQVWCYGVBLKR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N2O4S/c14-13(17)10-1-3-11(4-2-10)15-12(16)7-9-5-6-20(18,19)8-9/h1-4,9H,5-8H2,(H2,14,17)(H,15,16)/t9-/m0/s1.
What are the key properties of 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide?
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide has a molecular weight of 296.35 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide is sourced from PubChem (CID 9207165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).