N-(2-benzylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C19H21NO4S — CID 24548233

IUPACN-(2-benzylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NCCSCc2ccccc2)cc2c1OCCO2
InChIInChI=1S/C19H21NO4S/c1-22-16-11-15(12-17-18(16)24-9-8-23-17)19(21)20-7-10-25-13-14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3,(H,20,21)
InChIKeyXGZSEGLTPDLQIY-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.13
Rot. Bonds7

About N-(2-benzylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-(2-benzylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 24548233) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID24548233
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC NameN-(2-benzylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NCCSCc2ccccc2)cc2c1OCCO2
InChIInChI=1S/C19H21NO4S/c1-22-16-11-15(12-17-18(16)24-9-8-23-17)19(21)20-7-10-25-13-14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3,(H,20,21)
InChIKeyXGZSEGLTPDLQIY-UHFFFAOYSA-N
XLogP3.13
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777041
N-(2-tert-butylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 71879810
N-[2-(ethylamino)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119509241
N-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119549582
(2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid
CID 45339783
3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2-phenylpropanoic acid
CID 119254930
N-(2-benzylsulfanylethyl)-4-(difluoromethoxy)-3-methoxybenzamide
CID 8749675
N-(2-benzylsulfanylethyl)-2-methoxybenzamide
CID 5225725
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 32964700
N-[2-(4-butoxyphenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55752152
N-[2-(4-tert-butylphenoxy)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24548392
N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide
CID 9470342

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 24548233) is N-(2-benzylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)NCCSCc2ccccc2)cc2c1OCCO2.
What is the InChIKey of N-(2-benzylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is XGZSEGLTPDLQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-22-16-11-15(12-17-18(16)24-9-8-23-17)19(21)20-7-10-25-13-14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3,(H,20,21).
What are the key properties of N-(2-benzylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-(2-benzylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 24548233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).