2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide

C19H21NO3S — CID 17401729

IUPAC2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide
SMILESCc1ccccc1C(C)NC(=O)CSCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21NO3S/c1-13-5-3-4-6-16(13)14(2)20-19(21)11-24-10-15-7-8-17-18(9-15)23-12-22-17/h3-9,14H,10-12H2,1-2H3,(H,20,21)
InChIKeySEOBHQYJSPNFPO-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.83
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide

2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide (PubChem CID 17401729) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide
PubChem CID17401729
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide
SMILESCc1ccccc1C(C)NC(=O)CSCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21NO3S/c1-13-5-3-4-6-16(13)14(2)20-19(21)11-24-10-15-7-8-17-18(9-15)23-12-22-17/h3-9,14H,10-12H2,1-2H3,(H,20,21)
InChIKeySEOBHQYJSPNFPO-UHFFFAOYSA-N
XLogP3.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide
CID 51168842
1-(1,3-benzodioxol-5-yl)-3-[1-(2-methylphenyl)ethyl]urea
CID 51301780
3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide
CID 93239790
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
2-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methylphenyl)acetic acid
CID 84750415
3-[2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93262615
N-[1-(2-methylphenyl)ethyl]-2-phenylacetamide
CID 59082083
2-benzylsulfanyl-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 93487345
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]acetamide
CID 92673206
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18143430
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 84984720
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133220345

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide (CID 17401729) is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide is Cc1ccccc1C(C)NC(=O)CSCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide?
The InChIKey is SEOBHQYJSPNFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-13-5-3-4-6-16(13)14(2)20-19(21)11-24-10-15-7-8-17-18(9-15)23-12-22-17/h3-9,14H,10-12H2,1-2H3,(H,20,21).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide?
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide has a molecular weight of 343.45 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide is sourced from PubChem (CID 17401729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).