N-(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide

C18H19NO3S — CID 2975835

IUPACN-(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide
SMILESCCC1(C)Oc2ccc(NC(=O)c3ccccc3SC)cc2O1
InChIInChI=1S/C18H19NO3S/c1-4-18(2)21-14-10-9-12(11-15(14)22-18)19-17(20)13-7-5-6-8-16(13)23-3/h5-11H,4H2,1-3H3,(H,19,20)
InChIKeyWTHGHFKXLLFJTM-UHFFFAOYSA-N
MW329.42 g/mol
LogP4.56
Rot. Bonds4

About N-(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide

N-(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide (PubChem CID 2975835) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is N-(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide
PubChem CID2975835
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC NameN-(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide
SMILESCCC1(C)Oc2ccc(NC(=O)c3ccccc3SC)cc2O1
InChIInChI=1S/C18H19NO3S/c1-4-18(2)21-14-10-9-12(11-15(14)22-18)19-17(20)13-7-5-6-8-16(13)23-3/h5-11H,4H2,1-3H3,(H,19,20)
InChIKeyWTHGHFKXLLFJTM-UHFFFAOYSA-N
XLogP4.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylsulfanylbenzamide
CID 42125647
N-(3-ethylphenyl)-2-methylsulfanylbenzamide
CID 2591348
N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-5-(5-methylfuran-2-yl)-1,2-oxazole-4-carboxamide
CID 99798109
2-methylsulfanyl-N-[4-[4-[(2-methylsulfanylbenzoyl)amino]phenyl]phenyl]benzamide
CID 43980757
N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-5-methyl-1,3-oxazole-4-carboxamide
CID 99637145
N-(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)-3,4,5-trimethoxybenzamide
CID 16766246
N-(3-bromo-4-methylphenyl)-2-methylsulfanylbenzamide
CID 112725117
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 71895364
N-(4-bromo-3-methylphenyl)-2-methylsulfanylbenzamide
CID 1243705
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methylsulfanylbenzamide
CID 26521121
N-(4-butylphenyl)-2-methylsulfanylbenzamide
CID 2228351
5-cyano-N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-1H-pyrrole-3-carboxamide
CID 99637176

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide?
The IUPAC name of N-(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide (CID 2975835) is N-(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide.
What is the SMILES notation for N-(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide?
The canonical SMILES for N-(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide is CCC1(C)Oc2ccc(NC(=O)c3ccccc3SC)cc2O1.
What is the InChIKey of N-(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide?
The InChIKey is WTHGHFKXLLFJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-4-18(2)21-14-10-9-12(11-15(14)22-18)19-17(20)13-7-5-6-8-16(13)23-3/h5-11H,4H2,1-3H3,(H,19,20).
What are the key properties of N-(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide?
N-(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide has a molecular weight of 329.42 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide is sourced from PubChem (CID 2975835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).