[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate

C21H21N3O8S — CID 55312165

IUPAC[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
SMILESCOc1cccc(-c2noc(COC(=O)CNS(=O)(=O)c3ccc4c(c3)OCCCO4)n2)c1
InChIInChI=1S/C21H21N3O8S/c1-28-15-5-2-4-14(10-15)21-23-19(32-24-21)13-31-20(25)12-22-33(26,27)16-6-7-17-18(11-16)30-9-3-8-29-17/h2,4-7,10-11,22H,3,8-9,12-13H2,1H3
InChIKeyCCJHKNCPQPMQKQ-UHFFFAOYSA-N
MW475.48 g/mol
LogP1.93
Rot. Bonds8

About [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate (PubChem CID 55312165) has the molecular formula C21H21N3O8S and a molecular weight of 475.48 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
PubChem CID55312165
Molecular FormulaC21H21N3O8S
Molecular Weight475.48 g/mol
Exact Mass475.10
IUPAC Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
SMILESCOc1cccc(-c2noc(COC(=O)CNS(=O)(=O)c3ccc4c(c3)OCCCO4)n2)c1
InChIInChI=1S/C21H21N3O8S/c1-28-15-5-2-4-14(10-15)21-23-19(32-24-21)13-31-20(25)12-22-33(26,27)16-6-7-17-18(11-16)30-9-3-8-29-17/h2,4-7,10-11,22H,3,8-9,12-13H2,1H3
InChIKeyCCJHKNCPQPMQKQ-UHFFFAOYSA-N
XLogP1.93
TPSA139.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55324613
1,3-benzoxazol-2-ylmethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 39813555
methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate
CID 18283982
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55391989
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55476538
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927578
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethylbenzenesulfonamide
CID 110323025
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbenzenesulfonamide
CID 110323036
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067203
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55402184
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-methoxyphenyl)sulfanylacetate
CID 8550796
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(methylsulfamoyl)benzamide
CID 100623554

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate (CID 55312165) is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate.
What is the SMILES notation for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The canonical SMILES for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate is COc1cccc(-c2noc(COC(=O)CNS(=O)(=O)c3ccc4c(c3)OCCCO4)n2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The InChIKey is CCJHKNCPQPMQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O8S/c1-28-15-5-2-4-14(10-15)21-23-19(32-24-21)13-31-20(25)12-22-33(26,27)16-6-7-17-18(11-16)30-9-3-8-29-17/h2,4-7,10-11,22H,3,8-9,12-13H2,1H3.
What are the key properties of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate has a molecular weight of 475.48 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate is sourced from PubChem (CID 55312165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).