N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyethylsulfanyl)benzamide

C18H19NO4S — CID 2218471

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyethylsulfanyl)benzamide
SMILESCOCCSc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO4S/c1-21-8-9-24-17-5-3-2-4-14(17)18(20)19-11-13-6-7-15-16(10-13)23-12-22-15/h2-7,10H,8-9,11-12H2,1H3,(H,19,20)
InChIKeyJTPQQBWMKBWFTK-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.08
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyethylsulfanyl)benzamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyethylsulfanyl)benzamide (PubChem CID 2218471) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyethylsulfanyl)benzamide
PubChem CID2218471
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyethylsulfanyl)benzamide
SMILESCOCCSc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO4S/c1-21-8-9-24-17-5-3-2-4-14(17)18(20)19-11-13-6-7-15-16(10-13)23-12-22-15/h2-7,10H,8-9,11-12H2,1H3,(H,19,20)
InChIKeyJTPQQBWMKBWFTK-UHFFFAOYSA-N
XLogP3.08
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
CID 669595
N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide
CID 728907
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-Benzo[1,3]dioxol-5-ylmethyl-3-thiophen-2-yl-acrylamide
CID 784454
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)propanamide
CID 1529576
N-[2-(4-sulfamoylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 742896
N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 2306549
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide
CID 789880
N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzamide
CID 790127
N-(2-methoxybenzyl)-1,3-benzodioxole-5-carboxamide
CID 876826
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 1246974
4-methoxy-N-{2-[(2-methylphenyl)thio]ethyl}benzamide
CID 2216639

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyethylsulfanyl)benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyethylsulfanyl)benzamide (CID 2218471) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyethylsulfanyl)benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyethylsulfanyl)benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyethylsulfanyl)benzamide is COCCSc1ccccc1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyethylsulfanyl)benzamide?
The InChIKey is JTPQQBWMKBWFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-21-8-9-24-17-5-3-2-4-14(17)18(20)19-11-13-6-7-15-16(10-13)23-12-22-15/h2-7,10H,8-9,11-12H2,1H3,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyethylsulfanyl)benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyethylsulfanyl)benzamide has a molecular weight of 345.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 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-methoxyethylsulfanyl)benzamide is sourced from PubChem (CID 2218471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).