2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1-naphthalen-2-ylethyl)acetamide

C22H21NO3S — CID 42988814

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1-naphthalen-2-ylethyl)acetamide
SMILESCC(NC(=O)CSc1ccc2c(c1)OCCO2)c1ccc2ccccc2c1
InChIInChI=1S/C22H21NO3S/c1-15(17-7-6-16-4-2-3-5-18(16)12-17)23-22(24)14-27-19-8-9-20-21(13-19)26-11-10-25-20/h2-9,12-13,15H,10-11,14H2,1H3,(H,23,24)
InChIKeyKPIIPCKOQFTSES-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.58
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1-naphthalen-2-ylethyl)acetamide

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1-naphthalen-2-ylethyl)acetamide (PubChem CID 42988814) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1-naphthalen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1-naphthalen-2-ylethyl)acetamide
PubChem CID42988814
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1-naphthalen-2-ylethyl)acetamide
SMILESCC(NC(=O)CSc1ccc2c(c1)OCCO2)c1ccc2ccccc2c1
InChIInChI=1S/C22H21NO3S/c1-15(17-7-6-16-4-2-3-5-18(16)12-17)23-22(24)14-27-19-8-9-20-21(13-19)26-11-10-25-20/h2-9,12-13,15H,10-11,14H2,1H3,(H,23,24)
InChIKeyKPIIPCKOQFTSES-UHFFFAOYSA-N
XLogP4.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide
CID 40734697
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 51177619
2-tert-butylsulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 78792513
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid
CID 17494037
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pentan-3-ylacetamide
CID 7457789
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 16540605
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-2-phenylacetamide
CID 51308725
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 25401910
N-[1-(2,4-dichlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 4790552
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 84965306

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1-naphthalen-2-ylethyl)acetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1-naphthalen-2-ylethyl)acetamide (CID 42988814) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1-naphthalen-2-ylethyl)acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1-naphthalen-2-ylethyl)acetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1-naphthalen-2-ylethyl)acetamide is CC(NC(=O)CSc1ccc2c(c1)OCCO2)c1ccc2ccccc2c1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1-naphthalen-2-ylethyl)acetamide?
The InChIKey is KPIIPCKOQFTSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-15(17-7-6-16-4-2-3-5-18(16)12-17)23-22(24)14-27-19-8-9-20-21(13-19)26-11-10-25-20/h2-9,12-13,15H,10-11,14H2,1H3,(H,23,24).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1-naphthalen-2-ylethyl)acetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1-naphthalen-2-ylethyl)acetamide has a molecular weight of 379.48 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1-naphthalen-2-ylethyl)acetamide is sourced from PubChem (CID 42988814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).