N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide

C18H19NO3S — CID 2812444

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
SMILESCc1ccc(CSCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H19NO3S/c1-13-2-4-14(5-3-13)10-23-11-18(20)19-9-15-6-7-16-17(8-15)22-12-21-16/h2-8H,9-12H2,1H3,(H,19,20)
InChIKeyPUEZSBZMJXXHBG-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.27
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide (PubChem CID 2812444) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
PubChem CID2812444
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
SMILESCc1ccc(CSCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H19NO3S/c1-13-2-4-14(5-3-13)10-23-11-18(20)19-9-15-6-7-16-17(8-15)22-12-21-16/h2-8H,9-12H2,1H3,(H,19,20)
InChIKeyPUEZSBZMJXXHBG-UHFFFAOYSA-N
XLogP3.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 3163440
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 9314614
N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]acetamide
CID 17424665
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 78786604
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 31322315
2-(N-acetyl-4-methylanilino)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113167686
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 110006919
N-[(2,5-dimethylfuran-3-yl)methyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 86950453
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975205
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide
CID 3242314
2-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3324372
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860145

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide (CID 2812444) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide is Cc1ccc(CSCC(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is PUEZSBZMJXXHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-13-2-4-14(5-3-13)10-23-11-18(20)19-9-15-6-7-16-17(8-15)22-12-21-16/h2-8H,9-12H2,1H3,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide has a molecular weight of 329.42 g/mol, XLogP of 3.27, 6 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-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 2812444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).