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

C13H16N2O4S2 — CID 9044427

IUPAC4-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H16N2O4S2/c14-13(17)9-1-3-10(4-2-9)15-12(16)7-20-11-5-6-21(18,19)8-11/h1-4,11H,5-8H2,(H2,14,17)(H,15,16)/t11-/m1/s1
InChIKeyBOUNSSWZGFAKBO-LLVKDONJSA-N
MW328.42 g/mol
LogP0.64
Rot. Bonds5

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

4-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]benzamide (PubChem CID 9044427) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]benzamide
PubChem CID9044427
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Name4-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H16N2O4S2/c14-13(17)9-1-3-10(4-2-9)15-12(16)7-20-11-5-6-21(18,19)8-11/h1-4,11H,5-8H2,(H2,14,17)(H,15,16)/t11-/m1/s1
InChIKeyBOUNSSWZGFAKBO-LLVKDONJSA-N
XLogP0.64
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide
CID 9047770
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 9042272
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
CID 9207165
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 9043135
N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9042669
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668141
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 9043709
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 95572316
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 95572317
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725235
[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668372
N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9046130

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]benzamide?
The IUPAC name of 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]benzamide (CID 9044427) is 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]benzamide is NC(=O)c1ccc(NC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]benzamide?
The InChIKey is BOUNSSWZGFAKBO-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c14-13(17)9-1-3-10(4-2-9)15-12(16)7-20-11-5-6-21(18,19)8-11/h1-4,11H,5-8H2,(H2,14,17)(H,15,16)/t11-/m1/s1.
What are the key properties of 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]benzamide?
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]benzamide has a molecular weight of 328.42 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 9044427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).