2-(1,1-dioxothietan-3-yl)-N-(3-fluoro-4-methylphenyl)-N-(oxan-4-yl)acetamide

C17H22FNO4S — CID 138017679

IUPAC2-(1,1-dioxothietan-3-yl)-N-(3-fluoro-4-methylphenyl)-N-(oxan-4-yl)acetamide
SMILESCc1ccc(N(C(=O)CC2CS(=O)(=O)C2)C2CCOCC2)cc1F
InChIInChI=1S/C17H22FNO4S/c1-12-2-3-15(9-16(12)18)19(14-4-6-23-7-5-14)17(20)8-13-10-24(21,22)11-13/h2-3,9,13-14H,4-8,10-11H2,1H3
InChIKeyPMYKIHJKDIFCLW-UHFFFAOYSA-N
MW355.43 g/mol
LogP2.08
Rot. Bonds4

About 2-(1,1-dioxothietan-3-yl)-N-(3-fluoro-4-methylphenyl)-N-(oxan-4-yl)acetamide

2-(1,1-dioxothietan-3-yl)-N-(3-fluoro-4-methylphenyl)-N-(oxan-4-yl)acetamide (PubChem CID 138017679) has the molecular formula C17H22FNO4S and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-(1,1-dioxothietan-3-yl)-N-(3-fluoro-4-methylphenyl)-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-(1,1-dioxothietan-3-yl)-N-(3-fluoro-4-methylphenyl)-N-(oxan-4-yl)acetamide
PubChem CID138017679
Molecular FormulaC17H22FNO4S
Molecular Weight355.43 g/mol
Exact Mass355.13
IUPAC Name2-(1,1-dioxothietan-3-yl)-N-(3-fluoro-4-methylphenyl)-N-(oxan-4-yl)acetamide
SMILESCc1ccc(N(C(=O)CC2CS(=O)(=O)C2)C2CCOCC2)cc1F
InChIInChI=1S/C17H22FNO4S/c1-12-2-3-15(9-16(12)18)19(14-4-6-23-7-5-14)17(20)8-13-10-24(21,22)11-13/h2-3,9,13-14H,4-8,10-11H2,1H3
InChIKeyPMYKIHJKDIFCLW-UHFFFAOYSA-N
XLogP2.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothietan-3-yl)-N-(3-fluoro-4-methylphenyl)-N-(oxan-4-yl)acetamide?
The IUPAC name of 2-(1,1-dioxothietan-3-yl)-N-(3-fluoro-4-methylphenyl)-N-(oxan-4-yl)acetamide (CID 138017679) is 2-(1,1-dioxothietan-3-yl)-N-(3-fluoro-4-methylphenyl)-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-(1,1-dioxothietan-3-yl)-N-(3-fluoro-4-methylphenyl)-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-(1,1-dioxothietan-3-yl)-N-(3-fluoro-4-methylphenyl)-N-(oxan-4-yl)acetamide is Cc1ccc(N(C(=O)CC2CS(=O)(=O)C2)C2CCOCC2)cc1F.
What is the InChIKey of 2-(1,1-dioxothietan-3-yl)-N-(3-fluoro-4-methylphenyl)-N-(oxan-4-yl)acetamide?
The InChIKey is PMYKIHJKDIFCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4S/c1-12-2-3-15(9-16(12)18)19(14-4-6-23-7-5-14)17(20)8-13-10-24(21,22)11-13/h2-3,9,13-14H,4-8,10-11H2,1H3.
What are the key properties of 2-(1,1-dioxothietan-3-yl)-N-(3-fluoro-4-methylphenyl)-N-(oxan-4-yl)acetamide?
2-(1,1-dioxothietan-3-yl)-N-(3-fluoro-4-methylphenyl)-N-(oxan-4-yl)acetamide has a molecular weight of 355.43 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothietan-3-yl)-N-(3-fluoro-4-methylphenyl)-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 138017679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).