2-methyl-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H17N3O6S — CID 43978184

IUPAC2-methyl-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)Nc1nnc(-c2cccc(S(C)(=O)=O)c2)o1
InChIInChI=1S/C19H17N3O6S/c1-11-16(27-15-9-4-3-8-14(15)26-11)17(23)20-19-22-21-18(28-19)12-6-5-7-13(10-12)29(2,24)25/h3-11,16H,1-2H3,(H,20,22,23)
InChIKeyGRTHUYSTRRNBPT-UHFFFAOYSA-N
MW415.43 g/mol
LogP2.31
Rot. Bonds4

About 2-methyl-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

2-methyl-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 43978184) has the molecular formula C19H17N3O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is 2-methyl-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID43978184
Molecular FormulaC19H17N3O6S
Molecular Weight415.43 g/mol
Exact Mass415.08
IUPAC Name2-methyl-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)Nc1nnc(-c2cccc(S(C)(=O)=O)c2)o1
InChIInChI=1S/C19H17N3O6S/c1-11-16(27-15-9-4-3-8-14(15)26-11)17(23)20-19-22-21-18(28-19)12-6-5-7-13(10-12)29(2,24)25/h3-11,16H,1-2H3,(H,20,22,23)
InChIKeyGRTHUYSTRRNBPT-UHFFFAOYSA-N
XLogP2.31
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 16822896
5-methyl-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 43977835
(2S,3R)-2-methyl-N-[5-(2-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51894093
N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]adamantane-1-carboxamide
CID 43977266
2,5-dichloro-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41028245
2-(4-fluorophenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 43977726
2-(benzenesulfonamido)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43977226
2-ethyl-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxamide
CID 43977881
N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2-oxochromene-3-carboxamide
CID 7578257
3-(4-methylphenyl)sulfanyl-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 7578299
N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]cyclopropanecarboxamide
CID 41227508
2-(4-ethoxyphenoxy)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 43977427

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of 2-methyl-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 43978184) is 2-methyl-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for 2-methyl-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1Oc2ccccc2OC1C(=O)Nc1nnc(-c2cccc(S(C)(=O)=O)c2)o1.
What is the InChIKey of 2-methyl-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is GRTHUYSTRRNBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6S/c1-11-16(27-15-9-4-3-8-14(15)26-11)17(23)20-19-22-21-18(28-19)12-6-5-7-13(10-12)29(2,24)25/h3-11,16H,1-2H3,(H,20,22,23).
What are the key properties of 2-methyl-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
2-methyl-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 415.43 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 43978184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).