4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide

C11H13N3O3S — CID 71312600

IUPAC4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide
SMILESCc1noc(NS(=O)(=O)[13c]2[13cH][13cH][13c](N)[13cH][13cH]2)c1C
InChIInChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3/i3+1,4+1,5+1,6+1,9+1,10+1
InChIKeyNHUHCSRWZMLRLA-MSQIWANRSA-N
MW273.26 g/mol
LogP1.67
Rot. Bonds3

About 4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide

4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide (PubChem CID 71312600) has the molecular formula C11H13N3O3S and a molecular weight of 273.26 g/mol. Its IUPAC name is 4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide.

Molecular Properties

Compound Name4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide
PubChem CID71312600
Molecular FormulaC11H13N3O3S
Molecular Weight273.26 g/mol
Exact Mass273.09
IUPAC Name4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide
SMILESCc1noc(NS(=O)(=O)[13c]2[13cH][13cH][13c](N)[13cH][13cH]2)c1C
InChIInChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3/i3+1,4+1,5+1,6+1,9+1,10+1
InChIKeyNHUHCSRWZMLRLA-MSQIWANRSA-N
XLogP1.67
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide?
The IUPAC name of 4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide (CID 71312600) is 4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide.
What is the SMILES notation for 4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide?
The canonical SMILES for 4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide is Cc1noc(NS(=O)(=O)[13c]2[13cH][13cH][13c](N)[13cH][13cH]2)c1C.
What is the InChIKey of 4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide?
The InChIKey is NHUHCSRWZMLRLA-MSQIWANRSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3/i3+1,4+1,5+1,6+1,9+1,10+1.
What are the key properties of 4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide?
4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide has a molecular weight of 273.26 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide is sourced from PubChem (CID 71312600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).