[4-[butanoyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] butanoate

C24H24FNO5S — CID 2398585

IUPAC[4-[butanoyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] butanoate
SMILESCCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C24H24FNO5S/c1-3-7-23(27)26(32(29,30)18-13-11-17(25)12-14-18)21-15-16-22(31-24(28)8-4-2)20-10-6-5-9-19(20)21/h5-6,9-16H,3-4,7-8H2,1-2H3
InChIKeyZQIGHTDWWDNFIH-UHFFFAOYSA-N
MW457.52 g/mol
LogP5.21
Rot. Bonds8

About [4-[butanoyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] butanoate

[4-[butanoyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] butanoate (PubChem CID 2398585) has the molecular formula C24H24FNO5S and a molecular weight of 457.52 g/mol. Its IUPAC name is [4-[butanoyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] butanoate.

Molecular Properties

Compound Name[4-[butanoyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] butanoate
PubChem CID2398585
Molecular FormulaC24H24FNO5S
Molecular Weight457.52 g/mol
Exact Mass457.14
IUPAC Name[4-[butanoyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] butanoate
SMILESCCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C24H24FNO5S/c1-3-7-23(27)26(32(29,30)18-13-11-17(25)12-14-18)21-15-16-22(31-24(28)8-4-2)20-10-6-5-9-19(20)21/h5-6,9-16H,3-4,7-8H2,1-2H3
InChIKeyZQIGHTDWWDNFIH-UHFFFAOYSA-N
XLogP5.21
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.52
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[butanoyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] butanoate?
The IUPAC name of [4-[butanoyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] butanoate (CID 2398585) is [4-[butanoyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] butanoate.
What is the SMILES notation for [4-[butanoyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] butanoate?
The canonical SMILES for [4-[butanoyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] butanoate is CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc(F)cc2)c2ccccc12.
What is the InChIKey of [4-[butanoyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] butanoate?
The InChIKey is ZQIGHTDWWDNFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO5S/c1-3-7-23(27)26(32(29,30)18-13-11-17(25)12-14-18)21-15-16-22(31-24(28)8-4-2)20-10-6-5-9-19(20)21/h5-6,9-16H,3-4,7-8H2,1-2H3.
What are the key properties of [4-[butanoyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] butanoate?
[4-[butanoyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] butanoate has a molecular weight of 457.52 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[butanoyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] butanoate is sourced from PubChem (CID 2398585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).