4-(2,6-dimethylmorpholin-4-yl)sulfonyl-7-(3-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazole

C20H23N3O5S2 — CID 25071472

IUPAC4-(2,6-dimethylmorpholin-4-yl)sulfonyl-7-(3-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazole
SMILESCCOc1cccc(Sc2ccc(S(=O)(=O)N3CC(C)OC(C)C3)c3nonc23)c1
InChIInChI=1S/C20H23N3O5S2/c1-4-26-15-6-5-7-16(10-15)29-17-8-9-18(20-19(17)21-28-22-20)30(24,25)23-11-13(2)27-14(3)12-23/h5-10,13-14H,4,11-12H2,1-3H3
InChIKeyHIIYQOFVEUVJFM-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.57
Rot. Bonds6

About 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-7-(3-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazole

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-7-(3-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazole (PubChem CID 25071472) has the molecular formula C20H23N3O5S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-7-(3-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-(2,6-dimethylmorpholin-4-yl)sulfonyl-7-(3-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazole
PubChem CID25071472
Molecular FormulaC20H23N3O5S2
Molecular Weight449.55 g/mol
Exact Mass449.11
IUPAC Name4-(2,6-dimethylmorpholin-4-yl)sulfonyl-7-(3-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazole
SMILESCCOc1cccc(Sc2ccc(S(=O)(=O)N3CC(C)OC(C)C3)c3nonc23)c1
InChIInChI=1S/C20H23N3O5S2/c1-4-26-15-6-5-7-16(10-15)29-17-8-9-18(20-19(17)21-28-22-20)30(24,25)23-11-13(2)27-14(3)12-23/h5-10,13-14H,4,11-12H2,1-3H3
InChIKeyHIIYQOFVEUVJFM-UHFFFAOYSA-N
XLogP3.57
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-7-(3-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazole with MolForge

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Related Compounds

4-(2,5-diethoxy-4-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 6460147
1-(2,5-diethoxyphenyl)sulfonyl-3,5-dimethylpiperidine
CID 91670208
(2R,6R)-4-(3,4-diethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 9185875
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole
CID 5062819
(2S,6R)-4-[5-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylnaphthalen-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 27151755
(2R,6R)-4-(5-chloro-2-ethoxy-4-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2238311
4-[2-(3-ethoxyphenoxy)ethyl]-2,6-dimethylmorpholine;oxalic acid
CID 2934905
4-(2,4-dimethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 19682685
4-(4-methoxy-2-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 47304289
(2S,6S)-4-(4-bromo-3-ethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 1243645
7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 98336427
(2R,6S)-2,6-dimethyl-4-[2-(3-propoxyphenoxy)ethyl]morpholine
CID 7394222

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-7-(3-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazole?
The IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-7-(3-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazole (CID 25071472) is 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-7-(3-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-7-(3-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazole?
The canonical SMILES for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-7-(3-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazole is CCOc1cccc(Sc2ccc(S(=O)(=O)N3CC(C)OC(C)C3)c3nonc23)c1.
What is the InChIKey of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-7-(3-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazole?
The InChIKey is HIIYQOFVEUVJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S2/c1-4-26-15-6-5-7-16(10-15)29-17-8-9-18(20-19(17)21-28-22-20)30(24,25)23-11-13(2)27-14(3)12-23/h5-10,13-14H,4,11-12H2,1-3H3.
What are the key properties of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-7-(3-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazole?
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-7-(3-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazole has a molecular weight of 449.55 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-7-(3-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 25071472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).