N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide

C18H19NO3S — CID 28771218

IUPACN-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
SMILESCc1cc(C)cc(CSCC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H19NO3S/c1-12-5-13(2)7-14(6-12)9-23-10-18(20)19-15-3-4-16-17(8-15)22-11-21-16/h3-8H,9-11H2,1-2H3,(H,19,20)
InChIKeyGRIZUCCACAJWJT-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.90
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide (PubChem CID 28771218) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
PubChem CID28771218
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
SMILESCc1cc(C)cc(CSCC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H19NO3S/c1-12-5-13(2)7-14(6-12)9-23-10-18(20)19-15-3-4-16-17(8-15)22-11-21-16/h3-8H,9-11H2,1-2H3,(H,19,20)
InChIKeyGRIZUCCACAJWJT-UHFFFAOYSA-N
XLogP3.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpropanoate
CID 8785432
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
N-(4-acetamidophenyl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 31549286
N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide
CID 134064800
N-(3,5-dimethylphenyl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 875236
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773095
N-(1,3-benzodioxol-5-yl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 8892824
2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(3-methylphenyl)acetamide
CID 8965366
N-(1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetamide
CID 2560584
2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2594208
N-(1,3-benzodioxol-5-yl)-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylacetamide
CID 9457994

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide (CID 28771218) is N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide is Cc1cc(C)cc(CSCC(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide?
The InChIKey is GRIZUCCACAJWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-12-5-13(2)7-14(6-12)9-23-10-18(20)19-15-3-4-16-17(8-15)22-11-21-16/h3-8H,9-11H2,1-2H3,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide has a molecular weight of 329.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 28771218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).