2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine

C18H21NO4S — CID 71902930

IUPAC2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine
SMILESCN(CCS(=O)(=O)c1ccccc1)CC1COc2ccccc2O1
InChIInChI=1S/C18H21NO4S/c1-19(11-12-24(20,21)16-7-3-2-4-8-16)13-15-14-22-17-9-5-6-10-18(17)23-15/h2-10,15H,11-14H2,1H3
InChIKeyLYYVCULPLSRXSQ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.23
Rot. Bonds6

About 2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine

2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine (PubChem CID 71902930) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine
PubChem CID71902930
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine
SMILESCN(CCS(=O)(=O)c1ccccc1)CC1COc2ccccc2O1
InChIInChI=1S/C18H21NO4S/c1-19(11-12-24(20,21)16-7-3-2-4-8-16)13-15-14-22-17-9-5-6-10-18(17)23-15/h2-10,15H,11-14H2,1H3
InChIKeyLYYVCULPLSRXSQ-UHFFFAOYSA-N
XLogP2.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,5-dichlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylethanamine
CID 27247276
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-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 3064428
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid
CID 43362091
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbutane-1-sulfonamide
CID 71685005
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]propanoic acid
CID 61455060
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide
CID 116815002
N-[2-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl-methylamino]ethyl]-N-methylmethanesulfonamide
CID 139802902
8-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]ethyl]-8-azaspiro[4.5]decane-7,9-dione
CID 59144922
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]acetic acid
CID 60839498
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid
CID 60833770

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine?
The IUPAC name of 2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine (CID 71902930) is 2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine.
What is the SMILES notation for 2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine?
The canonical SMILES for 2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine is CN(CCS(=O)(=O)c1ccccc1)CC1COc2ccccc2O1.
What is the InChIKey of 2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine?
The InChIKey is LYYVCULPLSRXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-19(11-12-24(20,21)16-7-3-2-4-8-16)13-15-14-22-17-9-5-6-10-18(17)23-15/h2-10,15H,11-14H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine?
2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine has a molecular weight of 347.44 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine is sourced from PubChem (CID 71902930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).