N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide

C20H23NO3S — CID 84984720

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide
SMILESCc1cc(C)c(SCC(=O)NC(C)c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C20H23NO3S/c1-12-7-13(2)20(14(3)8-12)25-10-19(22)21-15(4)16-5-6-17-18(9-16)24-11-23-17/h5-9,15H,10-11H2,1-4H3,(H,21,22)
InChIKeyRVCLVYFGSULNIU-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.31
Rot. Bonds5

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide (PubChem CID 84984720) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide
PubChem CID84984720
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide
SMILESCc1cc(C)c(SCC(=O)NC(C)c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C20H23NO3S/c1-12-7-13(2)20(14(3)8-12)25-10-19(22)21-15(4)16-5-6-17-18(9-16)24-11-23-17/h5-9,15H,10-11H2,1-4H3,(H,21,22)
InChIKeyRVCLVYFGSULNIU-UHFFFAOYSA-N
XLogP4.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 16540605
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 51177619
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
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-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide
CID 60648461
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16529770
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methoxyethylamino)acetamide
CID 78908462
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 125064538
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60853625
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18143430

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide (CID 84984720) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide is Cc1cc(C)c(SCC(=O)NC(C)c2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide?
The InChIKey is RVCLVYFGSULNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-12-7-13(2)20(14(3)8-12)25-10-19(22)21-15(4)16-5-6-17-18(9-16)24-11-23-17/h5-9,15H,10-11H2,1-4H3,(H,21,22).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide has a molecular weight of 357.48 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide is sourced from PubChem (CID 84984720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).