3-[4-[6-(benzylamino)hexoxy]butyl]benzenesulfonamide

C23H34N2O3S — CID 69315689

IUPAC3-[4-[6-(benzylamino)hexoxy]butyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(CCCCOCCCCCCNCc2ccccc2)c1
InChIInChI=1S/C23H34N2O3S/c24-29(26,27)23-15-10-14-21(19-23)11-6-9-18-28-17-8-2-1-7-16-25-20-22-12-4-3-5-13-22/h3-5,10,12-15,19,25H,1-2,6-9,11,16-18,20H2,(H2,24,26,27)
InChIKeyPRRJPHALRJCDJD-UHFFFAOYSA-N
MW418.60 g/mol
LogP4.02
Rot. Bonds15

About 3-[4-[6-(benzylamino)hexoxy]butyl]benzenesulfonamide

3-[4-[6-(benzylamino)hexoxy]butyl]benzenesulfonamide (PubChem CID 69315689) has the molecular formula C23H34N2O3S and a molecular weight of 418.60 g/mol. Its IUPAC name is 3-[4-[6-(benzylamino)hexoxy]butyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[6-(benzylamino)hexoxy]butyl]benzenesulfonamide
PubChem CID69315689
Molecular FormulaC23H34N2O3S
Molecular Weight418.60 g/mol
Exact Mass418.23
IUPAC Name3-[4-[6-(benzylamino)hexoxy]butyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(CCCCOCCCCCCNCc2ccccc2)c1
InChIInChI=1S/C23H34N2O3S/c24-29(26,27)23-15-10-14-21(19-23)11-6-9-18-28-17-8-2-1-7-16-25-20-22-12-4-3-5-13-22/h3-5,10,12-15,19,25H,1-2,6-9,11,16-18,20H2,(H2,24,26,27)
InChIKeyPRRJPHALRJCDJD-UHFFFAOYSA-N
XLogP4.02
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(benzylamino)hexoxy]butyl]benzenesulfonamide?
The IUPAC name of 3-[4-[6-(benzylamino)hexoxy]butyl]benzenesulfonamide (CID 69315689) is 3-[4-[6-(benzylamino)hexoxy]butyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[6-(benzylamino)hexoxy]butyl]benzenesulfonamide?
The canonical SMILES for 3-[4-[6-(benzylamino)hexoxy]butyl]benzenesulfonamide is NS(=O)(=O)c1cccc(CCCCOCCCCCCNCc2ccccc2)c1.
What is the InChIKey of 3-[4-[6-(benzylamino)hexoxy]butyl]benzenesulfonamide?
The InChIKey is PRRJPHALRJCDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O3S/c24-29(26,27)23-15-10-14-21(19-23)11-6-9-18-28-17-8-2-1-7-16-25-20-22-12-4-3-5-13-22/h3-5,10,12-15,19,25H,1-2,6-9,11,16-18,20H2,(H2,24,26,27).
What are the key properties of 3-[4-[6-(benzylamino)hexoxy]butyl]benzenesulfonamide?
3-[4-[6-(benzylamino)hexoxy]butyl]benzenesulfonamide has a molecular weight of 418.60 g/mol, XLogP of 4.02, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(benzylamino)hexoxy]butyl]benzenesulfonamide is sourced from PubChem (CID 69315689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).