4-but-3-en-2-yloxy-2,3-dimethylbenzenesulfonamide

C12H17NO3S — CID 82921631

IUPAC4-but-3-en-2-yloxy-2,3-dimethylbenzenesulfonamide
SMILESC=CC(C)Oc1ccc(S(N)(=O)=O)c(C)c1C
InChIInChI=1S/C12H17NO3S/c1-5-8(2)16-11-6-7-12(17(13,14)15)10(4)9(11)3/h5-8H,1H2,2-4H3,(H2,13,14,15)
InChIKeyMKKLUUSHSBAJBX-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.90
Rot. Bonds4

About 4-but-3-en-2-yloxy-2,3-dimethylbenzenesulfonamide

4-but-3-en-2-yloxy-2,3-dimethylbenzenesulfonamide (PubChem CID 82921631) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-but-3-en-2-yloxy-2,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-but-3-en-2-yloxy-2,3-dimethylbenzenesulfonamide
PubChem CID82921631
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name4-but-3-en-2-yloxy-2,3-dimethylbenzenesulfonamide
SMILESC=CC(C)Oc1ccc(S(N)(=O)=O)c(C)c1C
InChIInChI=1S/C12H17NO3S/c1-5-8(2)16-11-6-7-12(17(13,14)15)10(4)9(11)3/h5-8H,1H2,2-4H3,(H2,13,14,15)
InChIKeyMKKLUUSHSBAJBX-UHFFFAOYSA-N
XLogP1.90
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-en-2-yloxy-2,3-dimethylbenzenesulfonamide?
The IUPAC name of 4-but-3-en-2-yloxy-2,3-dimethylbenzenesulfonamide (CID 82921631) is 4-but-3-en-2-yloxy-2,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-but-3-en-2-yloxy-2,3-dimethylbenzenesulfonamide?
The canonical SMILES for 4-but-3-en-2-yloxy-2,3-dimethylbenzenesulfonamide is C=CC(C)Oc1ccc(S(N)(=O)=O)c(C)c1C.
What is the InChIKey of 4-but-3-en-2-yloxy-2,3-dimethylbenzenesulfonamide?
The InChIKey is MKKLUUSHSBAJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-5-8(2)16-11-6-7-12(17(13,14)15)10(4)9(11)3/h5-8H,1H2,2-4H3,(H2,13,14,15).
What are the key properties of 4-but-3-en-2-yloxy-2,3-dimethylbenzenesulfonamide?
4-but-3-en-2-yloxy-2,3-dimethylbenzenesulfonamide has a molecular weight of 255.34 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-en-2-yloxy-2,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 82921631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).