4-methyl-3-[3-[4-(propylamino)butylamino]propylsulfonyl]phenol

C17H30N2O3S — CID 67936264

IUPAC4-methyl-3-[3-[4-(propylamino)butylamino]propylsulfonyl]phenol
SMILESCCCNCCCCNCCCS(=O)(=O)c1cc(O)ccc1C
InChIInChI=1S/C17H30N2O3S/c1-3-9-18-10-4-5-11-19-12-6-13-23(21,22)17-14-16(20)8-7-15(17)2/h7-8,14,18-20H,3-6,9-13H2,1-2H3
InChIKeyUWCUNKHPSRIWOE-UHFFFAOYSA-N
MW342.50 g/mol
LogP2.23
Rot. Bonds12

About 4-methyl-3-[3-[4-(propylamino)butylamino]propylsulfonyl]phenol

4-methyl-3-[3-[4-(propylamino)butylamino]propylsulfonyl]phenol (PubChem CID 67936264) has the molecular formula C17H30N2O3S and a molecular weight of 342.50 g/mol. Its IUPAC name is 4-methyl-3-[3-[4-(propylamino)butylamino]propylsulfonyl]phenol.

Molecular Properties

Compound Name4-methyl-3-[3-[4-(propylamino)butylamino]propylsulfonyl]phenol
PubChem CID67936264
Molecular FormulaC17H30N2O3S
Molecular Weight342.50 g/mol
Exact Mass342.20
IUPAC Name4-methyl-3-[3-[4-(propylamino)butylamino]propylsulfonyl]phenol
SMILESCCCNCCCCNCCCS(=O)(=O)c1cc(O)ccc1C
InChIInChI=1S/C17H30N2O3S/c1-3-9-18-10-4-5-11-19-12-6-13-23(21,22)17-14-16(20)8-7-15(17)2/h7-8,14,18-20H,3-6,9-13H2,1-2H3
InChIKeyUWCUNKHPSRIWOE-UHFFFAOYSA-N
XLogP2.23
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.50
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methyl-3-[3-[4-(propylamino)butylamino]propylsulfonyl]phenol 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 4-methyl-3-[3-[4-(propylamino)butylamino]propylsulfonyl]phenol?
The IUPAC name of 4-methyl-3-[3-[4-(propylamino)butylamino]propylsulfonyl]phenol (CID 67936264) is 4-methyl-3-[3-[4-(propylamino)butylamino]propylsulfonyl]phenol.
What is the SMILES notation for 4-methyl-3-[3-[4-(propylamino)butylamino]propylsulfonyl]phenol?
The canonical SMILES for 4-methyl-3-[3-[4-(propylamino)butylamino]propylsulfonyl]phenol is CCCNCCCCNCCCS(=O)(=O)c1cc(O)ccc1C.
What is the InChIKey of 4-methyl-3-[3-[4-(propylamino)butylamino]propylsulfonyl]phenol?
The InChIKey is UWCUNKHPSRIWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3S/c1-3-9-18-10-4-5-11-19-12-6-13-23(21,22)17-14-16(20)8-7-15(17)2/h7-8,14,18-20H,3-6,9-13H2,1-2H3.
What are the key properties of 4-methyl-3-[3-[4-(propylamino)butylamino]propylsulfonyl]phenol?
4-methyl-3-[3-[4-(propylamino)butylamino]propylsulfonyl]phenol has a molecular weight of 342.50 g/mol, XLogP of 2.23, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-[4-(propylamino)butylamino]propylsulfonyl]phenol is sourced from PubChem (CID 67936264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).