2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide

C21H24N2O4S — CID 43012531

IUPAC2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
SMILESCCN(CC1COc2ccccc2O1)C(=O)CSc1ccc(NC(C)=O)cc1
InChIInChI=1S/C21H24N2O4S/c1-3-23(12-17-13-26-19-6-4-5-7-20(19)27-17)21(25)14-28-18-10-8-16(9-11-18)22-15(2)24/h4-11,17H,3,12-14H2,1-2H3,(H,22,24)
InChIKeyJLKUCLNAADCHGY-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.43
Rot. Bonds7

About 2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide

2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide (PubChem CID 43012531) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide.

Molecular Properties

Compound Name2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
PubChem CID43012531
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
SMILESCCN(CC1COc2ccccc2O1)C(=O)CSc1ccc(NC(C)=O)cc1
InChIInChI=1S/C21H24N2O4S/c1-3-23(12-17-13-26-19-6-4-5-7-20(19)27-17)21(25)14-28-18-10-8-16(9-11-18)22-15(2)24/h4-11,17H,3,12-14H2,1-2H3,(H,22,24)
InChIKeyJLKUCLNAADCHGY-UHFFFAOYSA-N
XLogP3.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18171468
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700
2-anilino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 119683221
N-[4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 2123951
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide
CID 43167892
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-imidazo[1,5-a]pyridin-3-ylsulfanylacetamide
CID 46672624
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 43012501
6-acetamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylhexanamide
CID 112791921
3-[4-(difluoromethylsulfanyl)phenyl]-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethylthiourea
CID 8682979
2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 8817215
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 18202304
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-phenylthiourea
CID 934671

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide?
The IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide (CID 43012531) is 2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide.
What is the SMILES notation for 2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide?
The canonical SMILES for 2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide is CCN(CC1COc2ccccc2O1)C(=O)CSc1ccc(NC(C)=O)cc1.
What is the InChIKey of 2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide?
The InChIKey is JLKUCLNAADCHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-23(12-17-13-26-19-6-4-5-7-20(19)27-17)21(25)14-28-18-10-8-16(9-11-18)22-15(2)24/h4-11,17H,3,12-14H2,1-2H3,(H,22,24).
What are the key properties of 2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide?
2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide has a molecular weight of 400.50 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide is sourced from PubChem (CID 43012531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).