[4-[butanoyl-(4-fluoro-2-methylphenyl)sulfonylamino]phenyl] butanoate

C21H24FNO5S — CID 1296905

IUPAC[4-[butanoyl-(4-fluoro-2-methylphenyl)sulfonylamino]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc(F)cc2C)cc1
InChIInChI=1S/C21H24FNO5S/c1-4-6-20(24)23(29(26,27)19-13-8-16(22)14-15(19)3)17-9-11-18(12-10-17)28-21(25)7-5-2/h8-14H,4-7H2,1-3H3
InChIKeyPNYJIQDOJNRSFV-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.36
Rot. Bonds8

About [4-[butanoyl-(4-fluoro-2-methylphenyl)sulfonylamino]phenyl] butanoate

[4-[butanoyl-(4-fluoro-2-methylphenyl)sulfonylamino]phenyl] butanoate (PubChem CID 1296905) has the molecular formula C21H24FNO5S and a molecular weight of 421.49 g/mol. Its IUPAC name is [4-[butanoyl-(4-fluoro-2-methylphenyl)sulfonylamino]phenyl] butanoate.

Molecular Properties

Compound Name[4-[butanoyl-(4-fluoro-2-methylphenyl)sulfonylamino]phenyl] butanoate
PubChem CID1296905
Molecular FormulaC21H24FNO5S
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name[4-[butanoyl-(4-fluoro-2-methylphenyl)sulfonylamino]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc(F)cc2C)cc1
InChIInChI=1S/C21H24FNO5S/c1-4-6-20(24)23(29(26,27)19-13-8-16(22)14-15(19)3)17-9-11-18(12-10-17)28-21(25)7-5-2/h8-14H,4-7H2,1-3H3
InChIKeyPNYJIQDOJNRSFV-UHFFFAOYSA-N
XLogP4.36
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.36
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-fluoro-2-methylphenyl)sulfonylamino]phenyl] butanoate?
The IUPAC name of [4-[butanoyl-(4-fluoro-2-methylphenyl)sulfonylamino]phenyl] butanoate (CID 1296905) is [4-[butanoyl-(4-fluoro-2-methylphenyl)sulfonylamino]phenyl] butanoate.
What is the SMILES notation for [4-[butanoyl-(4-fluoro-2-methylphenyl)sulfonylamino]phenyl] butanoate?
The canonical SMILES for [4-[butanoyl-(4-fluoro-2-methylphenyl)sulfonylamino]phenyl] butanoate is CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc(F)cc2C)cc1.
What is the InChIKey of [4-[butanoyl-(4-fluoro-2-methylphenyl)sulfonylamino]phenyl] butanoate?
The InChIKey is PNYJIQDOJNRSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO5S/c1-4-6-20(24)23(29(26,27)19-13-8-16(22)14-15(19)3)17-9-11-18(12-10-17)28-21(25)7-5-2/h8-14H,4-7H2,1-3H3.
What are the key properties of [4-[butanoyl-(4-fluoro-2-methylphenyl)sulfonylamino]phenyl] butanoate?
[4-[butanoyl-(4-fluoro-2-methylphenyl)sulfonylamino]phenyl] butanoate has a molecular weight of 421.49 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[butanoyl-(4-fluoro-2-methylphenyl)sulfonylamino]phenyl] butanoate is sourced from PubChem (CID 1296905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).