5-[(3-ethyl-3-methylmorpholin-4-yl)sulfonylmethyl]-2,1,3-benzoxadiazole

C14H19N3O4S — CID 139017837

IUPAC5-[(3-ethyl-3-methylmorpholin-4-yl)sulfonylmethyl]-2,1,3-benzoxadiazole
SMILESCCC1(C)COCCN1S(=O)(=O)Cc1ccc2nonc2c1
InChIInChI=1S/C14H19N3O4S/c1-3-14(2)10-20-7-6-17(14)22(18,19)9-11-4-5-12-13(8-11)16-21-15-12/h4-5,8H,3,6-7,9-10H2,1-2H3
InChIKeyWLTJRYSPAMEQIK-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.55
Rot. Bonds4

About 5-[(3-ethyl-3-methylmorpholin-4-yl)sulfonylmethyl]-2,1,3-benzoxadiazole

5-[(3-ethyl-3-methylmorpholin-4-yl)sulfonylmethyl]-2,1,3-benzoxadiazole (PubChem CID 139017837) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 5-[(3-ethyl-3-methylmorpholin-4-yl)sulfonylmethyl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-[(3-ethyl-3-methylmorpholin-4-yl)sulfonylmethyl]-2,1,3-benzoxadiazole
PubChem CID139017837
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name5-[(3-ethyl-3-methylmorpholin-4-yl)sulfonylmethyl]-2,1,3-benzoxadiazole
SMILESCCC1(C)COCCN1S(=O)(=O)Cc1ccc2nonc2c1
InChIInChI=1S/C14H19N3O4S/c1-3-14(2)10-20-7-6-17(14)22(18,19)9-11-4-5-12-13(8-11)16-21-15-12/h4-5,8H,3,6-7,9-10H2,1-2H3
InChIKeyWLTJRYSPAMEQIK-UHFFFAOYSA-N
XLogP1.55
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(3-ethyl-3-methylmorpholin-4-yl)sulfonylmethyl]-2,1,3-benzoxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethyl-3-methylmorpholin-4-yl)sulfonylmethyl]-2,1,3-benzoxadiazole?
The IUPAC name of 5-[(3-ethyl-3-methylmorpholin-4-yl)sulfonylmethyl]-2,1,3-benzoxadiazole (CID 139017837) is 5-[(3-ethyl-3-methylmorpholin-4-yl)sulfonylmethyl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-[(3-ethyl-3-methylmorpholin-4-yl)sulfonylmethyl]-2,1,3-benzoxadiazole?
The canonical SMILES for 5-[(3-ethyl-3-methylmorpholin-4-yl)sulfonylmethyl]-2,1,3-benzoxadiazole is CCC1(C)COCCN1S(=O)(=O)Cc1ccc2nonc2c1.
What is the InChIKey of 5-[(3-ethyl-3-methylmorpholin-4-yl)sulfonylmethyl]-2,1,3-benzoxadiazole?
The InChIKey is WLTJRYSPAMEQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-3-14(2)10-20-7-6-17(14)22(18,19)9-11-4-5-12-13(8-11)16-21-15-12/h4-5,8H,3,6-7,9-10H2,1-2H3.
What are the key properties of 5-[(3-ethyl-3-methylmorpholin-4-yl)sulfonylmethyl]-2,1,3-benzoxadiazole?
5-[(3-ethyl-3-methylmorpholin-4-yl)sulfonylmethyl]-2,1,3-benzoxadiazole has a molecular weight of 325.39 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethyl-3-methylmorpholin-4-yl)sulfonylmethyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 139017837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).