3-[3-[4-(1-phenoxypropan-2-yl)phenoxy]propoxy]benzenesulfonamide

C24H27NO5S — CID 69224322

IUPAC3-[3-[4-(1-phenoxypropan-2-yl)phenoxy]propoxy]benzenesulfonamide
SMILESCC(COc1ccccc1)c1ccc(OCCCOc2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C24H27NO5S/c1-19(18-30-21-7-3-2-4-8-21)20-11-13-22(14-12-20)28-15-6-16-29-23-9-5-10-24(17-23)31(25,26)27/h2-5,7-14,17,19H,6,15-16,18H2,1H3,(H2,25,26,27)
InChIKeyFNKFQGPYBLFXKX-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.36
Rot. Bonds11

About 3-[3-[4-(1-phenoxypropan-2-yl)phenoxy]propoxy]benzenesulfonamide

3-[3-[4-(1-phenoxypropan-2-yl)phenoxy]propoxy]benzenesulfonamide (PubChem CID 69224322) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-[3-[4-(1-phenoxypropan-2-yl)phenoxy]propoxy]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-[4-(1-phenoxypropan-2-yl)phenoxy]propoxy]benzenesulfonamide
PubChem CID69224322
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC Name3-[3-[4-(1-phenoxypropan-2-yl)phenoxy]propoxy]benzenesulfonamide
SMILESCC(COc1ccccc1)c1ccc(OCCCOc2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C24H27NO5S/c1-19(18-30-21-7-3-2-4-8-21)20-11-13-22(14-12-20)28-15-6-16-29-23-9-5-10-24(17-23)31(25,26)27/h2-5,7-14,17,19H,6,15-16,18H2,1H3,(H2,25,26,27)
InChIKeyFNKFQGPYBLFXKX-UHFFFAOYSA-N
XLogP4.36
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-[4-(1-phenoxypropan-2-yl)phenoxy]propoxy]benzenesulfonamide?
The IUPAC name of 3-[3-[4-(1-phenoxypropan-2-yl)phenoxy]propoxy]benzenesulfonamide (CID 69224322) is 3-[3-[4-(1-phenoxypropan-2-yl)phenoxy]propoxy]benzenesulfonamide.
What is the SMILES notation for 3-[3-[4-(1-phenoxypropan-2-yl)phenoxy]propoxy]benzenesulfonamide?
The canonical SMILES for 3-[3-[4-(1-phenoxypropan-2-yl)phenoxy]propoxy]benzenesulfonamide is CC(COc1ccccc1)c1ccc(OCCCOc2cccc(S(N)(=O)=O)c2)cc1.
What is the InChIKey of 3-[3-[4-(1-phenoxypropan-2-yl)phenoxy]propoxy]benzenesulfonamide?
The InChIKey is FNKFQGPYBLFXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5S/c1-19(18-30-21-7-3-2-4-8-21)20-11-13-22(14-12-20)28-15-6-16-29-23-9-5-10-24(17-23)31(25,26)27/h2-5,7-14,17,19H,6,15-16,18H2,1H3,(H2,25,26,27).
What are the key properties of 3-[3-[4-(1-phenoxypropan-2-yl)phenoxy]propoxy]benzenesulfonamide?
3-[3-[4-(1-phenoxypropan-2-yl)phenoxy]propoxy]benzenesulfonamide has a molecular weight of 441.55 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1-phenoxypropan-2-yl)phenoxy]propoxy]benzenesulfonamide is sourced from PubChem (CID 69224322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).