N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide

C18H17Cl2NO3S — CID 8842844

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H17Cl2NO3S/c1-2-21(9-12-3-6-15-16(7-12)24-11-23-15)18(22)10-25-17-8-13(19)4-5-14(17)20/h3-8H,2,9-11H2,1H3
InChIKeyCSPQAFZIEJPPAB-UHFFFAOYSA-N
MW398.31 g/mol
LogP4.86
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide (PubChem CID 8842844) has the molecular formula C18H17Cl2NO3S and a molecular weight of 398.31 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide
PubChem CID8842844
Molecular FormulaC18H17Cl2NO3S
Molecular Weight398.31 g/mol
Exact Mass397.03
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H17Cl2NO3S/c1-2-21(9-12-3-6-15-16(7-12)24-11-23-15)18(22)10-25-17-8-13(19)4-5-14(17)20/h3-8H,2,9-11H2,1H3
InChIKeyCSPQAFZIEJPPAB-UHFFFAOYSA-N
XLogP4.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573207
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 9203020
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 2085866
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-pyrimidin-2-ylsulfanylacetamide
CID 9202279
N-(1,3-benzodioxol-5-ylmethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-ethylacetamide
CID 8806585
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-ethylacetamide
CID 55402339
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24573502
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide
CID 55371960
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8847613
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methoxybutanamide;hydrochloride
CID 120587229
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide (CID 8842844) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1cc(Cl)ccc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide?
The InChIKey is CSPQAFZIEJPPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3S/c1-2-21(9-12-3-6-15-16(7-12)24-11-23-15)18(22)10-25-17-8-13(19)4-5-14(17)20/h3-8H,2,9-11H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide has a molecular weight of 398.31 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide is sourced from PubChem (CID 8842844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).