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

C17H17NO3S — CID 976484

IUPACN-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
SMILESCc1ccc(CSCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17NO3S/c1-12-2-4-13(5-3-12)9-22-10-17(19)18-14-6-7-15-16(8-14)21-11-20-15/h2-8H,9-11H2,1H3,(H,18,19)
InChIKeyKSUWQNXPIUKXND-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.60
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide (PubChem CID 976484) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
PubChem CID976484
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
SMILESCc1ccc(CSCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17NO3S/c1-12-2-4-13(5-3-12)9-22-10-17(19)18-14-6-7-15-16(8-14)21-11-20-15/h2-8H,9-11H2,1H3,(H,18,19)
InChIKeyKSUWQNXPIUKXND-UHFFFAOYSA-N
XLogP3.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2H-1,3-Benzodioxol-5-yl)acetamide
CID 98688
N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide
CID 674577
N-(2H-1,3-benzodioxol-5-yl)benzamide
CID 823562
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-(1,3-benzodioxol-5-yl)cyclohexanecarboxamide
CID 823577
N-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide
CID 970896
N-(1,3-benzodioxol-5-yl)-2-ethylsulfanylbenzamide
CID 1094117
N-1,3-benzodioxol-5-yl-2-(methylthio)benzamide
CID 2227233
N-(1,3-benzodioxol-5-yl)-2-thiophen-3-ylacetamide
CID 2478312
N-(1,3-benzodioxol-5-yl)-3-(4-methylphenoxy)propanamide
CID 2572085
2-(benzylthio)-N-(3-methoxyphenyl)propanamide
CID 2890397
1-(1,3-Benzodioxol-5-yl)-3-(2,5-dimethylphenyl)urea
CID 24818734

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide (CID 976484) is N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide is Cc1ccc(CSCC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is KSUWQNXPIUKXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-12-2-4-13(5-3-12)9-22-10-17(19)18-14-6-7-15-16(8-14)21-11-20-15/h2-8H,9-11H2,1H3,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide has a molecular weight of 315.39 g/mol, XLogP of 3.60, 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-[(4-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 976484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).