4-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide

C17H24N2O4S2 — CID 9047770

IUPAC4-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)CS[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H24N2O4S2/c1-3-19(4-2)17(21)13-5-7-14(8-6-13)18-16(20)11-24-15-9-10-25(22,23)12-15/h5-8,15H,3-4,9-12H2,1-2H3,(H,18,20)/t15-/m0/s1
InChIKeyJZRIFJFAADGAGJ-HNNXBMFYSA-N
MW384.52 g/mol
LogP2.03
Rot. Bonds7

About 4-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide

4-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide (PubChem CID 9047770) has the molecular formula C17H24N2O4S2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 4-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide
PubChem CID9047770
Molecular FormulaC17H24N2O4S2
Molecular Weight384.52 g/mol
Exact Mass384.12
IUPAC Name4-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)CS[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H24N2O4S2/c1-3-19(4-2)17(21)13-5-7-14(8-6-13)18-16(20)11-24-15-9-10-25(22,23)12-15/h5-8,15H,3-4,9-12H2,1-2H3,(H,18,20)/t15-/m0/s1
InChIKeyJZRIFJFAADGAGJ-HNNXBMFYSA-N
XLogP2.03
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide with MolForge

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Related Compounds

4-[(2-cyclohexylsulfanylacetyl)amino]-N,N-diethylbenzamide
CID 8705826
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 9043135
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 9042272
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725235
2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9426984
N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9046130
2-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9426983
4-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-N,N-diethylbenzamide
CID 17491820
N,N-diethyl-4-[[2-(ethylamino)acetyl]amino]benzamide
CID 54820671
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 95572317
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 95572316
1-(4-butylphenyl)-3-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]thiourea
CID 9272596

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide?
The IUPAC name of 4-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide (CID 9047770) is 4-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(NC(=O)CS[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide?
The InChIKey is JZRIFJFAADGAGJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N2O4S2/c1-3-19(4-2)17(21)13-5-7-14(8-6-13)18-16(20)11-24-15-9-10-25(22,23)12-15/h5-8,15H,3-4,9-12H2,1-2H3,(H,18,20)/t15-/m0/s1.
What are the key properties of 4-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide?
4-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide has a molecular weight of 384.52 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide is sourced from PubChem (CID 9047770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).