3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]-N,N-dimethylpropan-1-amine

C13H17N3O4S — CID 44561901

IUPAC3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1nonc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17N3O4S/c1-16(2)9-6-10-19-12-13(15-20-14-12)21(17,18)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3
InChIKeyDCAPLNSLQYFELZ-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.23
Rot. Bonds7

About 3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]-N,N-dimethylpropan-1-amine

3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]-N,N-dimethylpropan-1-amine (PubChem CID 44561901) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]-N,N-dimethylpropan-1-amine
PubChem CID44561901
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1nonc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17N3O4S/c1-16(2)9-6-10-19-12-13(15-20-14-12)21(17,18)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3
InChIKeyDCAPLNSLQYFELZ-UHFFFAOYSA-N
XLogP1.23
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]-N,N-dimethylpropan-1-amine (CID 44561901) is 3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1nonc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]-N,N-dimethylpropan-1-amine?
The InChIKey is DCAPLNSLQYFELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-16(2)9-6-10-19-12-13(15-20-14-12)21(17,18)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3.
What are the key properties of 3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]-N,N-dimethylpropan-1-amine?
3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]-N,N-dimethylpropan-1-amine has a molecular weight of 311.36 g/mol, XLogP of 1.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 44561901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).