3-[3-(butylamino)propylsulfonyl]-4-methylphenol

C14H23NO3S — CID 67938128

IUPAC3-[3-(butylamino)propylsulfonyl]-4-methylphenol
SMILESCCCCNCCCS(=O)(=O)c1cc(O)ccc1C
InChIInChI=1S/C14H23NO3S/c1-3-4-8-15-9-5-10-19(17,18)14-11-13(16)7-6-12(14)2/h6-7,11,15-16H,3-5,8-10H2,1-2H3
InChIKeyODRRJNXVMVUIMX-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.25
Rot. Bonds8

About 3-[3-(butylamino)propylsulfonyl]-4-methylphenol

3-[3-(butylamino)propylsulfonyl]-4-methylphenol (PubChem CID 67938128) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-[3-(butylamino)propylsulfonyl]-4-methylphenol.

Molecular Properties

Compound Name3-[3-(butylamino)propylsulfonyl]-4-methylphenol
PubChem CID67938128
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name3-[3-(butylamino)propylsulfonyl]-4-methylphenol
SMILESCCCCNCCCS(=O)(=O)c1cc(O)ccc1C
InChIInChI=1S/C14H23NO3S/c1-3-4-8-15-9-5-10-19(17,18)14-11-13(16)7-6-12(14)2/h6-7,11,15-16H,3-5,8-10H2,1-2H3
InChIKeyODRRJNXVMVUIMX-UHFFFAOYSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(butylamino)propylsulfonyl]-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-[3-(butylamino)propylsulfonyl]-4-methylphenol?
The IUPAC name of 3-[3-(butylamino)propylsulfonyl]-4-methylphenol (CID 67938128) is 3-[3-(butylamino)propylsulfonyl]-4-methylphenol.
What is the SMILES notation for 3-[3-(butylamino)propylsulfonyl]-4-methylphenol?
The canonical SMILES for 3-[3-(butylamino)propylsulfonyl]-4-methylphenol is CCCCNCCCS(=O)(=O)c1cc(O)ccc1C.
What is the InChIKey of 3-[3-(butylamino)propylsulfonyl]-4-methylphenol?
The InChIKey is ODRRJNXVMVUIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-3-4-8-15-9-5-10-19(17,18)14-11-13(16)7-6-12(14)2/h6-7,11,15-16H,3-5,8-10H2,1-2H3.
What are the key properties of 3-[3-(butylamino)propylsulfonyl]-4-methylphenol?
3-[3-(butylamino)propylsulfonyl]-4-methylphenol has a molecular weight of 285.41 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(butylamino)propylsulfonyl]-4-methylphenol is sourced from PubChem (CID 67938128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).