N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide

C19H21NO3S — CID 51177619

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
SMILESCc1ccccc1SCC(=O)NC(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21NO3S/c1-13-5-3-4-6-18(13)24-12-19(21)20-14(2)15-7-8-16-17(11-15)23-10-9-22-16/h3-8,11,14H,9-10,12H2,1-2H3,(H,20,21)
InChIKeyHQSOMOFGPIWVGU-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.74
Rot. Bonds5

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide (PubChem CID 51177619) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
PubChem CID51177619
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
SMILESCc1ccccc1SCC(=O)NC(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21NO3S/c1-13-5-3-4-6-18(13)24-12-19(21)20-14(2)15-7-8-16-17(11-15)23-10-9-22-16/h3-8,11,14H,9-10,12H2,1-2H3,(H,20,21)
InChIKeyHQSOMOFGPIWVGU-UHFFFAOYSA-N
XLogP3.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid
CID 17494037
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)acetamide
CID 51177669
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 8701867
2-tert-butylsulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 78792513
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide
CID 40734697
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1-naphthalen-2-ylethyl)acetamide
CID 42988814
2-(2-methylphenyl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 9330226
2-(2-methylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 9330230
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 84984720
N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-methylphenyl)sulfanylacetamide
CID 71894507
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylethanone
CID 61230240

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide (CID 51177619) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide is Cc1ccccc1SCC(=O)NC(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide?
The InChIKey is HQSOMOFGPIWVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-13-5-3-4-6-18(13)24-12-19(21)20-14(2)15-7-8-16-17(11-15)23-10-9-22-16/h3-8,11,14H,9-10,12H2,1-2H3,(H,20,21).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide has a molecular weight of 343.45 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 51177619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).