2-(4-chlorophenyl)sulfonyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine

C19H22ClNO4S — CID 38369037

IUPAC2-(4-chlorophenyl)sulfonyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine
SMILESCCN(CCS(=O)(=O)c1ccc(Cl)cc1)C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C19H22ClNO4S/c1-2-21(11-12-26(22,23)17-9-7-15(20)8-10-17)13-16-14-24-18-5-3-4-6-19(18)25-16/h3-10,16H,2,11-14H2,1H3/t16-/m1/s1
InChIKeyIEWULKZEWVAFHG-MRXNPFEDSA-N
MW395.91 g/mol
LogP3.28
Rot. Bonds7

About 2-(4-chlorophenyl)sulfonyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine

2-(4-chlorophenyl)sulfonyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine (PubChem CID 38369037) has the molecular formula C19H22ClNO4S and a molecular weight of 395.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine
PubChem CID38369037
Molecular FormulaC19H22ClNO4S
Molecular Weight395.91 g/mol
Exact Mass395.10
IUPAC Name2-(4-chlorophenyl)sulfonyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine
SMILESCCN(CCS(=O)(=O)c1ccc(Cl)cc1)C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C19H22ClNO4S/c1-2-21(11-12-26(22,23)17-9-7-15(20)8-10-17)13-16-14-24-18-5-3-4-6-19(18)25-16/h3-10,16H,2,11-14H2,1H3/t16-/m1/s1
InChIKeyIEWULKZEWVAFHG-MRXNPFEDSA-N
XLogP3.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-chlorophenyl)sulfonyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine with MolForge

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Related Compounds

2-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine
CID 38369038
2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine
CID 71902930
2-(2,5-dichlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylethanamine
CID 27247276
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbutane-1-sulfonamide
CID 71685005
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 47016247
3-(4-chlorophenyl)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
CID 8789132
4-(diethylsulfamoyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 43009629
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
3-[2-(4-chlorophenyl)sulfonylethyl-ethylamino]propanoic acid
CID 61010760
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide
CID 43167892
1-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 67607201
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride
CID 98488242

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine (CID 38369037) is 2-(4-chlorophenyl)sulfonyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine is CCN(CCS(=O)(=O)c1ccc(Cl)cc1)C[C@@H]1COc2ccccc2O1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine?
The InChIKey is IEWULKZEWVAFHG-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22ClNO4S/c1-2-21(11-12-26(22,23)17-9-7-15(20)8-10-17)13-16-14-24-18-5-3-4-6-19(18)25-16/h3-10,16H,2,11-14H2,1H3/t16-/m1/s1.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine?
2-(4-chlorophenyl)sulfonyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine has a molecular weight of 395.91 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 2-(4-chlorophenyl)sulfonyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine is sourced from PubChem (CID 38369037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).