N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide

C19H20ClNO5S — CID 55371960

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO5S/c1-2-21(12-14-3-8-17-18(11-14)26-13-25-17)19(22)9-10-27(23,24)16-6-4-15(20)5-7-16/h3-8,11H,2,9-10,12-13H2,1H3
InChIKeyILISAEVLGRNEOY-UHFFFAOYSA-N
MW409.89 g/mol
LogP3.28
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide (PubChem CID 55371960) has the molecular formula C19H20ClNO5S and a molecular weight of 409.89 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide
PubChem CID55371960
Molecular FormulaC19H20ClNO5S
Molecular Weight409.89 g/mol
Exact Mass409.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO5S/c1-2-21(12-14-3-8-17-18(11-14)26-13-25-17)19(22)9-10-27(23,24)16-6-4-15(20)5-7-16/h3-8,11H,2,9-10,12-13H2,1H3
InChIKeyILISAEVLGRNEOY-UHFFFAOYSA-N
XLogP3.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea
CID 86925059
4-chloro-N-[3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-3-oxopropyl]benzamide
CID 18160684
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide
CID 8842844
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 9203020
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018605
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-ethylcyclobutane-1-carboxamide
CID 55372023
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 9229334
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethyl-5-(methylsulfamoyl)benzamide
CID 55464922
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(furan-2-yl)propanamide
CID 78801443
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 42896436

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide (CID 55371960) is N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)CCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide?
The InChIKey is ILISAEVLGRNEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5S/c1-2-21(12-14-3-8-17-18(11-14)26-13-25-17)19(22)9-10-27(23,24)16-6-4-15(20)5-7-16/h3-8,11H,2,9-10,12-13H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide has a molecular weight of 409.89 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide is sourced from PubChem (CID 55371960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).