3-[4-(butylamino)but-1-enylsulfonyl]-4-methylphenol

C15H23NO3S — CID 67936379

IUPAC3-[4-(butylamino)but-1-enylsulfonyl]-4-methylphenol
SMILESCCCCNCCC=CS(=O)(=O)c1cc(O)ccc1C
InChIInChI=1S/C15H23NO3S/c1-3-4-9-16-10-5-6-11-20(18,19)15-12-14(17)8-7-13(15)2/h6-8,11-12,16-17H,3-5,9-10H2,1-2H3
InChIKeyUKFLQLZXSOOQEA-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.77
Rot. Bonds8

About 3-[4-(butylamino)but-1-enylsulfonyl]-4-methylphenol

3-[4-(butylamino)but-1-enylsulfonyl]-4-methylphenol (PubChem CID 67936379) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-[4-(butylamino)but-1-enylsulfonyl]-4-methylphenol.

Molecular Properties

Compound Name3-[4-(butylamino)but-1-enylsulfonyl]-4-methylphenol
PubChem CID67936379
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name3-[4-(butylamino)but-1-enylsulfonyl]-4-methylphenol
SMILESCCCCNCCC=CS(=O)(=O)c1cc(O)ccc1C
InChIInChI=1S/C15H23NO3S/c1-3-4-9-16-10-5-6-11-20(18,19)15-12-14(17)8-7-13(15)2/h6-8,11-12,16-17H,3-5,9-10H2,1-2H3
InChIKeyUKFLQLZXSOOQEA-UHFFFAOYSA-N
XLogP2.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(butylamino)but-1-enylsulfonyl]-4-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(butylamino)but-1-enylsulfonyl]-4-methylphenol?
The IUPAC name of 3-[4-(butylamino)but-1-enylsulfonyl]-4-methylphenol (CID 67936379) is 3-[4-(butylamino)but-1-enylsulfonyl]-4-methylphenol.
What is the SMILES notation for 3-[4-(butylamino)but-1-enylsulfonyl]-4-methylphenol?
The canonical SMILES for 3-[4-(butylamino)but-1-enylsulfonyl]-4-methylphenol is CCCCNCCC=CS(=O)(=O)c1cc(O)ccc1C.
What is the InChIKey of 3-[4-(butylamino)but-1-enylsulfonyl]-4-methylphenol?
The InChIKey is UKFLQLZXSOOQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-3-4-9-16-10-5-6-11-20(18,19)15-12-14(17)8-7-13(15)2/h6-8,11-12,16-17H,3-5,9-10H2,1-2H3.
What are the key properties of 3-[4-(butylamino)but-1-enylsulfonyl]-4-methylphenol?
3-[4-(butylamino)but-1-enylsulfonyl]-4-methylphenol has a molecular weight of 297.42 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(butylamino)but-1-enylsulfonyl]-4-methylphenol is sourced from PubChem (CID 67936379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).