2-(2,5-dichlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylethanamine

C18H19Cl2NO4S — CID 27247276

IUPAC2-(2,5-dichlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylethanamine
SMILESCN(CCS(=O)(=O)c1cc(Cl)ccc1Cl)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H19Cl2NO4S/c1-21(11-14-12-24-16-4-2-3-5-17(16)25-14)8-9-26(22,23)18-10-13(19)6-7-15(18)20/h2-7,10,14H,8-9,11-12H2,1H3/t14-/m0/s1
InChIKeyDYVVQCDPOLDSLG-AWEZNQCLSA-N
MW416.33 g/mol
LogP3.54
Rot. Bonds6

About 2-(2,5-dichlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylethanamine

2-(2,5-dichlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylethanamine (PubChem CID 27247276) has the molecular formula C18H19Cl2NO4S and a molecular weight of 416.33 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylethanamine.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylethanamine
PubChem CID27247276
Molecular FormulaC18H19Cl2NO4S
Molecular Weight416.33 g/mol
Exact Mass415.04
IUPAC Name2-(2,5-dichlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylethanamine
SMILESCN(CCS(=O)(=O)c1cc(Cl)ccc1Cl)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H19Cl2NO4S/c1-21(11-14-12-24-16-4-2-3-5-17(16)25-14)8-9-26(22,23)18-10-13(19)6-7-15(18)20/h2-7,10,14H,8-9,11-12H2,1H3/t14-/m0/s1
InChIKeyDYVVQCDPOLDSLG-AWEZNQCLSA-N
XLogP3.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine
CID 71902930
2,5-dichloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 55329965
2-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine
CID 38369038
2-(4-chlorophenyl)sulfonyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine
CID 38369037
3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]propanoic acid;hydrochloride
CID 67779822
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 3064428
2-(2,4-dichlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 9438928
N-(5-chloro-2-fluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 46562309
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide
CID 93239747
6-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,2-dimethylquinoline-3-carboxamide
CID 31984219
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide
CID 116815002
(2S)-2-[(2,5-dichlorophenyl)sulfonylmethyl]oxirane
CID 130493441

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylethanamine?
The IUPAC name of 2-(2,5-dichlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylethanamine (CID 27247276) is 2-(2,5-dichlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylethanamine.
What is the SMILES notation for 2-(2,5-dichlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylethanamine?
The canonical SMILES for 2-(2,5-dichlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylethanamine is CN(CCS(=O)(=O)c1cc(Cl)ccc1Cl)C[C@H]1COc2ccccc2O1.
What is the InChIKey of 2-(2,5-dichlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylethanamine?
The InChIKey is DYVVQCDPOLDSLG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19Cl2NO4S/c1-21(11-14-12-24-16-4-2-3-5-17(16)25-14)8-9-26(22,23)18-10-13(19)6-7-15(18)20/h2-7,10,14H,8-9,11-12H2,1H3/t14-/m0/s1.
What are the key properties of 2-(2,5-dichlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylethanamine?
2-(2,5-dichlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylethanamine has a molecular weight of 416.33 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 27247276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).