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

C16H23NO4S — CID 71879810

IUPACN-(2-tert-butylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NCCSC(C)(C)C)cc2c1OCCO2
InChIInChI=1S/C16H23NO4S/c1-16(2,3)22-8-5-17-15(18)11-9-12(19-4)14-13(10-11)20-6-7-21-14/h9-10H,5-8H2,1-4H3,(H,17,18)
InChIKeyQLHKIXPROORBMP-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.73
Rot. Bonds5

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

N-(2-tert-butylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 71879810) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID71879810
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC NameN-(2-tert-butylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NCCSC(C)(C)C)cc2c1OCCO2
InChIInChI=1S/C16H23NO4S/c1-16(2,3)22-8-5-17-15(18)11-9-12(19-4)14-13(10-11)20-6-7-21-14/h9-10H,5-8H2,1-4H3,(H,17,18)
InChIKeyQLHKIXPROORBMP-UHFFFAOYSA-N
XLogP2.73
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.73
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-[2-(ethylamino)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119509241
N-(2-benzylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24548233
N-[2-(4-tert-butylphenoxy)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24548392
N-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119549582
N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777041
5-methoxy-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17394860
N-(3,3-dimethylbutan-2-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56805258
5-methoxy-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119394320
5-methoxy-N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119537870
5-methoxy-N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 9273653
5-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 34748281
N-cyclohexyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777048

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 71879810) is N-(2-tert-butylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)NCCSC(C)(C)C)cc2c1OCCO2.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is QLHKIXPROORBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-16(2,3)22-8-5-17-15(18)11-9-12(19-4)14-13(10-11)20-6-7-21-14/h9-10H,5-8H2,1-4H3,(H,17,18).
What are the key properties of N-(2-tert-butylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-(2-tert-butylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 325.43 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 71879810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).