N-[2-(2-aminophenoxy)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C13H17N3O4S — CID 39449888

IUPACN-[2-(2-aminophenoxy)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCCOc1ccccc1N
InChIInChI=1S/C13H17N3O4S/c1-9-13(10(2)20-16-9)21(17,18)15-7-8-19-12-6-4-3-5-11(12)14/h3-6,15H,7-8,14H2,1-2H3
InChIKeyKYWWUYVVBYSCKH-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.23
Rot. Bonds6

About N-[2-(2-aminophenoxy)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[2-(2-aminophenoxy)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 39449888) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-[2-(2-aminophenoxy)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-aminophenoxy)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID39449888
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC NameN-[2-(2-aminophenoxy)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCCOc1ccccc1N
InChIInChI=1S/C13H17N3O4S/c1-9-13(10(2)20-16-9)21(17,18)15-7-8-19-12-6-4-3-5-11(12)14/h3-6,15H,7-8,14H2,1-2H3
InChIKeyKYWWUYVVBYSCKH-UHFFFAOYSA-N
XLogP1.23
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminophenoxy)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[2-(2-aminophenoxy)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 39449888) is N-[2-(2-aminophenoxy)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[2-(2-aminophenoxy)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[2-(2-aminophenoxy)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)NCCOc1ccccc1N.
What is the InChIKey of N-[2-(2-aminophenoxy)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is KYWWUYVVBYSCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-9-13(10(2)20-16-9)21(17,18)15-7-8-19-12-6-4-3-5-11(12)14/h3-6,15H,7-8,14H2,1-2H3.
What are the key properties of N-[2-(2-aminophenoxy)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[2-(2-aminophenoxy)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 311.36 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminophenoxy)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 39449888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).