methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-(4-methylphenyl)ethyl]phenyl]butanoate

C26H28FNO4S — CID 23353782

IUPACmethyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-(4-methylphenyl)ethyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(Cc2ccc(C)cc2)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H28FNO4S/c1-19-6-8-21(9-7-19)18-25(28-33(30,31)24-16-14-23(27)15-17-24)22-12-10-20(11-13-22)4-3-5-26(29)32-2/h6-17,25,28H,3-5,18H2,1-2H3
InChIKeyPPMFKCSYAGHEFK-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.89
Rot. Bonds10

About methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-(4-methylphenyl)ethyl]phenyl]butanoate

methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-(4-methylphenyl)ethyl]phenyl]butanoate (PubChem CID 23353782) has the molecular formula C26H28FNO4S and a molecular weight of 469.58 g/mol. Its IUPAC name is methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-(4-methylphenyl)ethyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-(4-methylphenyl)ethyl]phenyl]butanoate
PubChem CID23353782
Molecular FormulaC26H28FNO4S
Molecular Weight469.58 g/mol
Exact Mass469.17
IUPAC Namemethyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-(4-methylphenyl)ethyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(Cc2ccc(C)cc2)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H28FNO4S/c1-19-6-8-21(9-7-19)18-25(28-33(30,31)24-16-14-23(27)15-17-24)22-12-10-20(11-13-22)4-3-5-26(29)32-2/h6-17,25,28H,3-5,18H2,1-2H3
InChIKeyPPMFKCSYAGHEFK-UHFFFAOYSA-N
XLogP4.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-(4-methylphenyl)ethyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-(4-methylphenyl)ethyl]phenyl]butanoate (CID 23353782) is methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-(4-methylphenyl)ethyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-(4-methylphenyl)ethyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-(4-methylphenyl)ethyl]phenyl]butanoate is COC(=O)CCCc1ccc(C(Cc2ccc(C)cc2)NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-(4-methylphenyl)ethyl]phenyl]butanoate?
The InChIKey is PPMFKCSYAGHEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO4S/c1-19-6-8-21(9-7-19)18-25(28-33(30,31)24-16-14-23(27)15-17-24)22-12-10-20(11-13-22)4-3-5-26(29)32-2/h6-17,25,28H,3-5,18H2,1-2H3.
What are the key properties of methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-(4-methylphenyl)ethyl]phenyl]butanoate?
methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-(4-methylphenyl)ethyl]phenyl]butanoate has a molecular weight of 469.58 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-(4-methylphenyl)ethyl]phenyl]butanoate is sourced from PubChem (CID 23353782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).