4-but-3-enoxy-3,5-dimethylbenzenesulfonamide

C12H17NO3S — CID 82913781

IUPAC4-but-3-enoxy-3,5-dimethylbenzenesulfonamide
SMILESC=CCCOc1c(C)cc(S(N)(=O)=O)cc1C
InChIInChI=1S/C12H17NO3S/c1-4-5-6-16-12-9(2)7-11(8-10(12)3)17(13,14)15/h4,7-8H,1,5-6H2,2-3H3,(H2,13,14,15)
InChIKeyHVZFVTOTJMYTFA-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.91
Rot. Bonds5

About 4-but-3-enoxy-3,5-dimethylbenzenesulfonamide

4-but-3-enoxy-3,5-dimethylbenzenesulfonamide (PubChem CID 82913781) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-but-3-enoxy-3,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-but-3-enoxy-3,5-dimethylbenzenesulfonamide
PubChem CID82913781
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name4-but-3-enoxy-3,5-dimethylbenzenesulfonamide
SMILESC=CCCOc1c(C)cc(S(N)(=O)=O)cc1C
InChIInChI=1S/C12H17NO3S/c1-4-5-6-16-12-9(2)7-11(8-10(12)3)17(13,14)15/h4,7-8H,1,5-6H2,2-3H3,(H2,13,14,15)
InChIKeyHVZFVTOTJMYTFA-UHFFFAOYSA-N
XLogP1.91
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-enoxy-3,5-dimethylbenzenesulfonamide?
The IUPAC name of 4-but-3-enoxy-3,5-dimethylbenzenesulfonamide (CID 82913781) is 4-but-3-enoxy-3,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-but-3-enoxy-3,5-dimethylbenzenesulfonamide?
The canonical SMILES for 4-but-3-enoxy-3,5-dimethylbenzenesulfonamide is C=CCCOc1c(C)cc(S(N)(=O)=O)cc1C.
What is the InChIKey of 4-but-3-enoxy-3,5-dimethylbenzenesulfonamide?
The InChIKey is HVZFVTOTJMYTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-4-5-6-16-12-9(2)7-11(8-10(12)3)17(13,14)15/h4,7-8H,1,5-6H2,2-3H3,(H2,13,14,15).
What are the key properties of 4-but-3-enoxy-3,5-dimethylbenzenesulfonamide?
4-but-3-enoxy-3,5-dimethylbenzenesulfonamide has a molecular weight of 255.34 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enoxy-3,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 82913781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).