2-(5-fluoro-2-methylphenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide

C17H22FNO3S — CID 56753592

IUPAC2-(5-fluoro-2-methylphenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)Cc1cc(F)ccc1C)C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C17H22FNO3S/c1-4-8-19(17(3)7-9-23(21,22)12-17)16(20)11-14-10-15(18)6-5-13(14)2/h4-6,10H,1,7-9,11-12H2,2-3H3
InChIKeyABSNCFLKIVRXSK-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.27
Rot. Bonds5

About 2-(5-fluoro-2-methylphenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide

2-(5-fluoro-2-methylphenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide (PubChem CID 56753592) has the molecular formula C17H22FNO3S and a molecular weight of 339.43 g/mol. Its IUPAC name is 2-(5-fluoro-2-methylphenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(5-fluoro-2-methylphenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide
PubChem CID56753592
Molecular FormulaC17H22FNO3S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Name2-(5-fluoro-2-methylphenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)Cc1cc(F)ccc1C)C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C17H22FNO3S/c1-4-8-19(17(3)7-9-23(21,22)12-17)16(20)11-14-10-15(18)6-5-13(14)2/h4-6,10H,1,7-9,11-12H2,2-3H3
InChIKeyABSNCFLKIVRXSK-UHFFFAOYSA-N
XLogP2.27
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Dibenzo(c,e)thiepin-5-carboxamide, 5,7-dihydro-N,N-dimethyl-, 6,6-dioxide
CID 3066363
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N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-fluorobenzyl)pentanamide
CID 4244101
N-benzyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-4-fluorobenzamide
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CID 91920522
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-fluorobenzyl)benzamide
CID 663907
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
CID 664102
N-methyl-N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)benzamide
CID 2963568
N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide
CID 3148572
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-2-(2-fluorophenyl)acetamide
CID 4780402
N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)acetamide
CID 16799579
2-benzyl-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 17400914

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methylphenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide?
The IUPAC name of 2-(5-fluoro-2-methylphenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide (CID 56753592) is 2-(5-fluoro-2-methylphenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(5-fluoro-2-methylphenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide?
The canonical SMILES for 2-(5-fluoro-2-methylphenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide is C=CCN(C(=O)Cc1cc(F)ccc1C)C1(C)CCS(=O)(=O)C1.
What is the InChIKey of 2-(5-fluoro-2-methylphenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide?
The InChIKey is ABSNCFLKIVRXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3S/c1-4-8-19(17(3)7-9-23(21,22)12-17)16(20)11-14-10-15(18)6-5-13(14)2/h4-6,10H,1,7-9,11-12H2,2-3H3.
What are the key properties of 2-(5-fluoro-2-methylphenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide?
2-(5-fluoro-2-methylphenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide has a molecular weight of 339.43 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methylphenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide is sourced from PubChem (CID 56753592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).