ethyl 2-[4-[benzyl-(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]acetate

C24H24FNO4S — CID 5090821

IUPACethyl 2-[4-[benzyl-(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(F)c(C)c2)cc1
InChIInChI=1S/C24H24FNO4S/c1-3-30-24(27)16-19-9-11-21(12-10-19)26(17-20-7-5-4-6-8-20)31(28,29)22-13-14-23(25)18(2)15-22/h4-15H,3,16-17H2,1-2H3
InChIKeyVWQBWRRHISQRNE-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.64
Rot. Bonds8

About ethyl 2-[4-[benzyl-(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]acetate

ethyl 2-[4-[benzyl-(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]acetate (PubChem CID 5090821) has the molecular formula C24H24FNO4S and a molecular weight of 441.52 g/mol. Its IUPAC name is ethyl 2-[4-[benzyl-(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[benzyl-(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]acetate
PubChem CID5090821
Molecular FormulaC24H24FNO4S
Molecular Weight441.52 g/mol
Exact Mass441.14
IUPAC Nameethyl 2-[4-[benzyl-(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(F)c(C)c2)cc1
InChIInChI=1S/C24H24FNO4S/c1-3-30-24(27)16-19-9-11-21(12-10-19)26(17-20-7-5-4-6-8-20)31(28,29)22-13-14-23(25)18(2)15-22/h4-15H,3,16-17H2,1-2H3
InChIKeyVWQBWRRHISQRNE-UHFFFAOYSA-N
XLogP4.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[benzyl-(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[benzyl-(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]acetate (CID 5090821) is ethyl 2-[4-[benzyl-(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[benzyl-(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[benzyl-(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]acetate is CCOC(=O)Cc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(F)c(C)c2)cc1.
What is the InChIKey of ethyl 2-[4-[benzyl-(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]acetate?
The InChIKey is VWQBWRRHISQRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO4S/c1-3-30-24(27)16-19-9-11-21(12-10-19)26(17-20-7-5-4-6-8-20)31(28,29)22-13-14-23(25)18(2)15-22/h4-15H,3,16-17H2,1-2H3.
What are the key properties of ethyl 2-[4-[benzyl-(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]acetate?
ethyl 2-[4-[benzyl-(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]acetate has a molecular weight of 441.52 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[benzyl-(4-fluoro-3-methylphenyl)sulfonylamino]phenyl]acetate is sourced from PubChem (CID 5090821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).