2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide

C18H26N2O4S2 — CID 4876732

IUPAC2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCC(C)N(C(=O)CSc1ccc(NC(C)=O)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N2O4S2/c1-4-13(2)20(16-9-10-26(23,24)12-16)18(22)11-25-17-7-5-15(6-8-17)19-14(3)21/h5-8,13,16H,4,9-12H2,1-3H3,(H,19,21)
InChIKeyIOWHIZXDEYANGE-UHFFFAOYSA-N
MW398.55 g/mol
LogP2.55
Rot. Bonds7

About 2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide

2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 4876732) has the molecular formula C18H26N2O4S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID4876732
Molecular FormulaC18H26N2O4S2
Molecular Weight398.55 g/mol
Exact Mass398.13
IUPAC Name2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCC(C)N(C(=O)CSc1ccc(NC(C)=O)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N2O4S2/c1-4-13(2)20(16-9-10-26(23,24)12-16)18(22)11-25-17-7-5-15(6-8-17)19-14(3)21/h5-8,13,16H,4,9-12H2,1-3H3,(H,19,21)
InChIKeyIOWHIZXDEYANGE-UHFFFAOYSA-N
XLogP2.55
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetamidophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4535557
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 41030572
N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40513413
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7795593
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821098
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558376
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516247
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17427665
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7633920
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 18123841
2-(4-aminophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 43299072
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 25362484

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide (CID 4876732) is 2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide is CCC(C)N(C(=O)CSc1ccc(NC(C)=O)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is IOWHIZXDEYANGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S2/c1-4-13(2)20(16-9-10-26(23,24)12-16)18(22)11-25-17-7-5-15(6-8-17)19-14(3)21/h5-8,13,16H,4,9-12H2,1-3H3,(H,19,21).
What are the key properties of 2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 398.55 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 4876732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).