2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide

C22H22FNO4S — CID 55921180

IUPAC2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide
SMILESCC(=O)c1ccc(SCC(=O)NC(c2ccc3c(c2)OCCO3)C2CC2)c(F)c1
InChIInChI=1S/C22H22FNO4S/c1-13(25)15-5-7-20(17(23)10-15)29-12-21(26)24-22(14-2-3-14)16-4-6-18-19(11-16)28-9-8-27-18/h4-7,10-11,14,22H,2-3,8-9,12H2,1H3,(H,24,26)
InChIKeyKMAWFVPMYXURHF-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.16
Rot. Bonds7

About 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide

2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide (PubChem CID 55921180) has the molecular formula C22H22FNO4S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide
PubChem CID55921180
Molecular FormulaC22H22FNO4S
Molecular Weight415.49 g/mol
Exact Mass415.13
IUPAC Name2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide
SMILESCC(=O)c1ccc(SCC(=O)NC(c2ccc3c(c2)OCCO3)C2CC2)c(F)c1
InChIInChI=1S/C22H22FNO4S/c1-13(25)15-5-7-20(17(23)10-15)29-12-21(26)24-22(14-2-3-14)16-4-6-18-19(11-16)28-9-8-27-18/h4-7,10-11,14,22H,2-3,8-9,12H2,1H3,(H,24,26)
InChIKeyKMAWFVPMYXURHF-UHFFFAOYSA-N
XLogP4.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide with MolForge

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Related Compounds

2-[2-[[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 51966847
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide
CID 55919900
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide
CID 60549198
(2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide
CID 94798479
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55921311
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 55921447
1-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(3-fluorophenyl)urea
CID 94652322
2-(2,5-difluorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 8871200
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-tert-butylacetamide
CID 51149797
N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-fluoro-5-methylsulfonylbenzamide
CID 97001078
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2,3-dimethylphenoxy)propanamide
CID 55923384
(3R)-1-N-[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine-1,3-dicarboxamide
CID 94651536

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide?
The IUPAC name of 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide (CID 55921180) is 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide?
The canonical SMILES for 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide is CC(=O)c1ccc(SCC(=O)NC(c2ccc3c(c2)OCCO3)C2CC2)c(F)c1.
What is the InChIKey of 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide?
The InChIKey is KMAWFVPMYXURHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4S/c1-13(25)15-5-7-20(17(23)10-15)29-12-21(26)24-22(14-2-3-14)16-4-6-18-19(11-16)28-9-8-27-18/h4-7,10-11,14,22H,2-3,8-9,12H2,1H3,(H,24,26).
What are the key properties of 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide?
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide has a molecular weight of 415.49 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide is sourced from PubChem (CID 55921180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).