N-butyl-3-methylsulfonylquinoxalin-2-amine

C13H17N3O2S — CID 118726528

IUPACN-butyl-3-methylsulfonylquinoxalin-2-amine
SMILESCCCCNc1nc2ccccc2nc1S(C)(=O)=O
InChIInChI=1S/C13H17N3O2S/c1-3-4-9-14-12-13(19(2,17)18)16-11-8-6-5-7-10(11)15-12/h5-8H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyBEIOABUDCJPTJW-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.25
Rot. Bonds5

About N-butyl-3-methylsulfonylquinoxalin-2-amine

N-butyl-3-methylsulfonylquinoxalin-2-amine (PubChem CID 118726528) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is N-butyl-3-methylsulfonylquinoxalin-2-amine.

Molecular Properties

Compound NameN-butyl-3-methylsulfonylquinoxalin-2-amine
PubChem CID118726528
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC NameN-butyl-3-methylsulfonylquinoxalin-2-amine
SMILESCCCCNc1nc2ccccc2nc1S(C)(=O)=O
InChIInChI=1S/C13H17N3O2S/c1-3-4-9-14-12-13(19(2,17)18)16-11-8-6-5-7-10(11)15-12/h5-8H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyBEIOABUDCJPTJW-UHFFFAOYSA-N
XLogP2.25
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-butyl-3-methylsulfonylquinoxalin-2-amine?
The IUPAC name of N-butyl-3-methylsulfonylquinoxalin-2-amine (CID 118726528) is N-butyl-3-methylsulfonylquinoxalin-2-amine.
What is the SMILES notation for N-butyl-3-methylsulfonylquinoxalin-2-amine?
The canonical SMILES for N-butyl-3-methylsulfonylquinoxalin-2-amine is CCCCNc1nc2ccccc2nc1S(C)(=O)=O.
What is the InChIKey of N-butyl-3-methylsulfonylquinoxalin-2-amine?
The InChIKey is BEIOABUDCJPTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-3-4-9-14-12-13(19(2,17)18)16-11-8-6-5-7-10(11)15-12/h5-8H,3-4,9H2,1-2H3,(H,14,15).
What are the key properties of N-butyl-3-methylsulfonylquinoxalin-2-amine?
N-butyl-3-methylsulfonylquinoxalin-2-amine has a molecular weight of 279.36 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-methylsulfonylquinoxalin-2-amine is sourced from PubChem (CID 118726528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).