N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-4-methylsulfanylbenzamide

C17H17NO4S — CID 802814

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-4-methylsulfanylbenzamide
SMILESCOc1cc(SC)ccc1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H17NO4S/c1-20-15-10-12(23-2)4-5-13(15)17(19)18-11-3-6-14-16(9-11)22-8-7-21-14/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)
InChIKeyVTFIRFJGFVGUQW-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.44
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-4-methylsulfanylbenzamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-4-methylsulfanylbenzamide (PubChem CID 802814) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-4-methylsulfanylbenzamide
PubChem CID802814
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-4-methylsulfanylbenzamide
SMILESCOc1cc(SC)ccc1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H17NO4S/c1-20-15-10-12(23-2)4-5-13(15)17(19)18-11-3-6-14-16(9-11)22-8-7-21-14/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)
InChIKeyVTFIRFJGFVGUQW-UHFFFAOYSA-N
XLogP3.44
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-ethoxybenzamide
CID 739217
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-propoxybenzamide
CID 2173748
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide
CID 769398
N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 730782
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide
CID 732529
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethoxybenzamide
CID 786352
2-methoxy-N-(4-methylphenyl)-4-(methylthio)benzamide
CID 842272
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxybenzamide
CID 652336
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide
CID 730783
N-(3,4-dimethoxyphenyl)-2-methylsulfanylbenzamide
CID 798384
2-Methoxy-4-methylsulfanyl-N-[4-(2-morpholin-4-yl-2-oxo-ethoxy)-phenyl]-benzamide
CID 1075656
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-4-isobutylsulfamoyl-benzamide
CID 654454

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-4-methylsulfanylbenzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-4-methylsulfanylbenzamide (CID 802814) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-4-methylsulfanylbenzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-4-methylsulfanylbenzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-4-methylsulfanylbenzamide is COc1cc(SC)ccc1C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-4-methylsulfanylbenzamide?
The InChIKey is VTFIRFJGFVGUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-20-15-10-12(23-2)4-5-13(15)17(19)18-11-3-6-14-16(9-11)22-8-7-21-14/h3-6,9-10H,7-8H2,1-2H3,(H,18,19).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-4-methylsulfanylbenzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-4-methylsulfanylbenzamide has a molecular weight of 331.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-4-methylsulfanylbenzamide is sourced from PubChem (CID 802814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).