[3-(2-azaniumylethoxy)phenyl]-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azanide

C13H17N3O4S — CID 28755049

IUPAC[3-(2-azaniumylethoxy)phenyl]-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azanide
SMILESCc1noc(C)c1S(=O)(=O)[N-]c1cccc(OCC[NH3+])c1
InChIInChI=1S/C13H16N3O4S/c1-9-13(10(2)20-15-9)21(17,18)16-11-4-3-5-12(8-11)19-7-6-14/h3-5,8H,6-7,14H2,1-2H3/q-1/p+1
InChIKeyLDKVKAZWNIWKNE-UHFFFAOYSA-O
MW311.36 g/mol
LogP1.31
Rot. Bonds6

About [3-(2-azaniumylethoxy)phenyl]-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azanide

[3-(2-azaniumylethoxy)phenyl]-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azanide (PubChem CID 28755049) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is [3-(2-azaniumylethoxy)phenyl]-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azanide.

Molecular Properties

Compound Name[3-(2-azaniumylethoxy)phenyl]-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azanide
PubChem CID28755049
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name[3-(2-azaniumylethoxy)phenyl]-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azanide
SMILESCc1noc(C)c1S(=O)(=O)[N-]c1cccc(OCC[NH3+])c1
InChIInChI=1S/C13H16N3O4S/c1-9-13(10(2)20-15-9)21(17,18)16-11-4-3-5-12(8-11)19-7-6-14/h3-5,8H,6-7,14H2,1-2H3/q-1/p+1
InChIKeyLDKVKAZWNIWKNE-UHFFFAOYSA-O
XLogP1.31
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2-azaniumylethoxy)phenyl]-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azanide?
The IUPAC name of [3-(2-azaniumylethoxy)phenyl]-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azanide (CID 28755049) is [3-(2-azaniumylethoxy)phenyl]-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azanide.
What is the SMILES notation for [3-(2-azaniumylethoxy)phenyl]-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azanide?
The canonical SMILES for [3-(2-azaniumylethoxy)phenyl]-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azanide is Cc1noc(C)c1S(=O)(=O)[N-]c1cccc(OCC[NH3+])c1.
What is the InChIKey of [3-(2-azaniumylethoxy)phenyl]-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azanide?
The InChIKey is LDKVKAZWNIWKNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N3O4S/c1-9-13(10(2)20-15-9)21(17,18)16-11-4-3-5-12(8-11)19-7-6-14/h3-5,8H,6-7,14H2,1-2H3/q-1/p+1.
What are the key properties of [3-(2-azaniumylethoxy)phenyl]-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azanide?
[3-(2-azaniumylethoxy)phenyl]-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azanide has a molecular weight of 311.36 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-azaniumylethoxy)phenyl]-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azanide is sourced from PubChem (CID 28755049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).