methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-3-phenylpropyl]phenyl]butanoate

C26H28FNO4S — CID 23353793

IUPACmethyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-3-phenylpropyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H28FNO4S/c1-32-26(29)9-5-8-21-10-13-22(14-11-21)25(19-12-20-6-3-2-4-7-20)28-33(30,31)24-17-15-23(27)16-18-24/h2-4,6-7,10-11,13-18,25,28H,5,8-9,12,19H2,1H3
InChIKeyHAYAWLYHKQPSTD-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.97
Rot. Bonds11

About methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-3-phenylpropyl]phenyl]butanoate

methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-3-phenylpropyl]phenyl]butanoate (PubChem CID 23353793) 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]-3-phenylpropyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-3-phenylpropyl]phenyl]butanoate
PubChem CID23353793
Molecular FormulaC26H28FNO4S
Molecular Weight469.58 g/mol
Exact Mass469.17
IUPAC Namemethyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-3-phenylpropyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H28FNO4S/c1-32-26(29)9-5-8-21-10-13-22(14-11-21)25(19-12-20-6-3-2-4-7-20)28-33(30,31)24-17-15-23(27)16-18-24/h2-4,6-7,10-11,13-18,25,28H,5,8-9,12,19H2,1H3
InChIKeyHAYAWLYHKQPSTD-UHFFFAOYSA-N
XLogP4.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.97
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]-3-phenylpropyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-3-phenylpropyl]phenyl]butanoate (CID 23353793) is methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-3-phenylpropyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-3-phenylpropyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-3-phenylpropyl]phenyl]butanoate is COC(=O)CCCc1ccc(C(CCc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-3-phenylpropyl]phenyl]butanoate?
The InChIKey is HAYAWLYHKQPSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO4S/c1-32-26(29)9-5-8-21-10-13-22(14-11-21)25(19-12-20-6-3-2-4-7-20)28-33(30,31)24-17-15-23(27)16-18-24/h2-4,6-7,10-11,13-18,25,28H,5,8-9,12,19H2,1H3.
What are the key properties of methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-3-phenylpropyl]phenyl]butanoate?
methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-3-phenylpropyl]phenyl]butanoate has a molecular weight of 469.58 g/mol, XLogP of 4.97, 11 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]-3-phenylpropyl]phenyl]butanoate is sourced from PubChem (CID 23353793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).