2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide

C18H20FN3O4S2 — CID 55571175

IUPAC2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
SMILESCC(=O)c1ccc(SCC(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C18H20FN3O4S2/c1-11-7-17(22(21-11)14-5-6-28(25,26)10-14)20-18(24)9-27-16-4-3-13(12(2)23)8-15(16)19/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,20,24)
InChIKeyBDAOOBRECITSPV-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.62
Rot. Bonds6

About 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide

2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide (PubChem CID 55571175) has the molecular formula C18H20FN3O4S2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
PubChem CID55571175
Molecular FormulaC18H20FN3O4S2
Molecular Weight425.51 g/mol
Exact Mass425.09
IUPAC Name2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
SMILESCC(=O)c1ccc(SCC(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C18H20FN3O4S2/c1-11-7-17(22(21-11)14-5-6-28(25,26)10-14)20-18(24)9-27-16-4-3-13(12(2)23)8-15(16)19/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,20,24)
InChIKeyBDAOOBRECITSPV-UHFFFAOYSA-N
XLogP2.62
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 55560320
2-(3,4-difluoro-N-methylanilino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 86831869
2-[1-(2,4-difluorophenyl)ethylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 112805104
2-cyclohexyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 78805795
2-[[cyclopropyl(phenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 112806625
2-(3-chloro-4-fluoro-N-methylanilino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 138999548
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 27543096
2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 45283901
N-[3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 55560963
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide
CID 51194437
4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide
CID 39974922
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-indol-1-ylacetamide
CID 52521217

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide?
The IUPAC name of 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide (CID 55571175) is 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide?
The canonical SMILES for 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide is CC(=O)c1ccc(SCC(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)c(F)c1.
What is the InChIKey of 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide?
The InChIKey is BDAOOBRECITSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4S2/c1-11-7-17(22(21-11)14-5-6-28(25,26)10-14)20-18(24)9-27-16-4-3-13(12(2)23)8-15(16)19/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,20,24).
What are the key properties of 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide?
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide has a molecular weight of 425.51 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide is sourced from PubChem (CID 55571175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).