N-[4-(difluoromethylsulfanyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide

C19H20F2N2O3S — CID 18082951

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
SMILESCN(CC(=O)Nc1ccc(SC(F)F)cc1)CC1COc2ccccc2O1
InChIInChI=1S/C19H20F2N2O3S/c1-23(10-14-12-25-16-4-2-3-5-17(16)26-14)11-18(24)22-13-6-8-15(9-7-13)27-19(20)21/h2-9,14,19H,10-12H2,1H3,(H,22,24)
InChIKeyCGZYTNNZCYJJTC-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.71
Rot. Bonds7

About N-[4-(difluoromethylsulfanyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide

N-[4-(difluoromethylsulfanyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide (PubChem CID 18082951) has the molecular formula C19H20F2N2O3S and a molecular weight of 394.44 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
PubChem CID18082951
Molecular FormulaC19H20F2N2O3S
Molecular Weight394.44 g/mol
Exact Mass394.12
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
SMILESCN(CC(=O)Nc1ccc(SC(F)F)cc1)CC1COc2ccccc2O1
InChIInChI=1S/C19H20F2N2O3S/c1-23(10-14-12-25-16-4-2-3-5-17(16)26-14)11-18(24)22-13-6-8-15(9-7-13)27-19(20)21/h2-9,14,19H,10-12H2,1H3,(H,22,24)
InChIKeyCGZYTNNZCYJJTC-UHFFFAOYSA-N
XLogP3.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide
CID 27247292
3-[4-(difluoromethylsulfanyl)phenyl]-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethylthiourea
CID 8682979
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(3-methylphenyl)acetamide
CID 40791115
N-(3-chloro-4-cyanophenyl)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetamide
CID 39895294
N-(5-chloro-2-fluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 46562309
2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 8817257
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 41088855
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 41088857
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 51171522
N-[4-(difluoromethylsulfanyl)phenyl]-2-[2,3-dihydro-1H-inden-1-yl(methyl)amino]acetamide
CID 55533983
2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 8817215
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 8756660

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide (CID 18082951) is N-[4-(difluoromethylsulfanyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide is CN(CC(=O)Nc1ccc(SC(F)F)cc1)CC1COc2ccccc2O1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide?
The InChIKey is CGZYTNNZCYJJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O3S/c1-23(10-14-12-25-16-4-2-3-5-17(16)26-14)11-18(24)22-13-6-8-15(9-7-13)27-19(20)21/h2-9,14,19H,10-12H2,1H3,(H,22,24).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide?
N-[4-(difluoromethylsulfanyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide has a molecular weight of 394.44 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide is sourced from PubChem (CID 18082951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).