[4-[acetyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] acetate

C20H16FNO5S — CID 7454435

IUPAC[4-[acetyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C20H16FNO5S/c1-13(23)22(28(25,26)16-9-7-15(21)8-10-16)19-11-12-20(27-14(2)24)18-6-4-3-5-17(18)19/h3-12H,1-2H3
InChIKeyUKADMYATAHRAOF-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.65
Rot. Bonds4

About [4-[acetyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] acetate

[4-[acetyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] acetate (PubChem CID 7454435) has the molecular formula C20H16FNO5S and a molecular weight of 401.42 g/mol. Its IUPAC name is [4-[acetyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-[acetyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] acetate
PubChem CID7454435
Molecular FormulaC20H16FNO5S
Molecular Weight401.42 g/mol
Exact Mass401.07
IUPAC Name[4-[acetyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C20H16FNO5S/c1-13(23)22(28(25,26)16-9-7-15(21)8-10-16)19-11-12-20(27-14(2)24)18-6-4-3-5-17(18)19/h3-12H,1-2H3
InChIKeyUKADMYATAHRAOF-UHFFFAOYSA-N
XLogP3.65
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.65
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-[acetyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] acetate?
The IUPAC name of [4-[acetyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] acetate (CID 7454435) is [4-[acetyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] acetate.
What is the SMILES notation for [4-[acetyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] acetate?
The canonical SMILES for [4-[acetyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] acetate is CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(F)cc2)c2ccccc12.
What is the InChIKey of [4-[acetyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] acetate?
The InChIKey is UKADMYATAHRAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO5S/c1-13(23)22(28(25,26)16-9-7-15(21)8-10-16)19-11-12-20(27-14(2)24)18-6-4-3-5-17(18)19/h3-12H,1-2H3.
What are the key properties of [4-[acetyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] acetate?
[4-[acetyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] acetate has a molecular weight of 401.42 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] acetate is sourced from PubChem (CID 7454435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).