N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide

C20H22N2O4S — CID 9314614

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSCC(=O)NCc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C20H22N2O4S/c1-13-3-5-16(14(2)7-13)22-20(24)11-27-10-19(23)21-9-15-4-6-17-18(8-15)26-12-25-17/h3-8H,9-12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyGFCJPEWXTUZFJJ-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.02
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide (PubChem CID 9314614) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide
PubChem CID9314614
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSCC(=O)NCc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C20H22N2O4S/c1-13-3-5-16(14(2)7-13)22-20(24)11-27-10-19(23)21-9-15-4-6-17-18(8-15)26-12-25-17/h3-8H,9-12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyGFCJPEWXTUZFJJ-UHFFFAOYSA-N
XLogP3.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide
CID 108947199
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53366290
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109258278
2-[4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 43013428
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 3163440
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 78786604
2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-prop-2-enylacetamide
CID 9442218
N-[1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]propanamide
CID 87050426
1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955363
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-tert-butylphenyl)propanediamide
CID 108947214
3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide
CID 109022797

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide (CID 9314614) is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide is Cc1ccc(NC(=O)CSCC(=O)NCc2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide?
The InChIKey is GFCJPEWXTUZFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13-3-5-16(14(2)7-13)22-20(24)11-27-10-19(23)21-9-15-4-6-17-18(8-15)26-12-25-17/h3-8H,9-12H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide has a molecular weight of 386.47 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 9314614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).