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

C25H26FNO4S — CID 23353901

IUPACmethyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-phenylethyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H26FNO4S/c1-31-25(28)9-5-8-19-10-12-21(13-11-19)24(18-20-6-3-2-4-7-20)27-32(29,30)23-16-14-22(26)15-17-23/h2-4,6-7,10-17,24,27H,5,8-9,18H2,1H3
InChIKeyHJPKPNFWXSTYOB-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.58
Rot. Bonds10

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

methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-phenylethyl]phenyl]butanoate (PubChem CID 23353901) has the molecular formula C25H26FNO4S and a molecular weight of 455.55 g/mol. Its IUPAC name is methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-phenylethyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-phenylethyl]phenyl]butanoate
PubChem CID23353901
Molecular FormulaC25H26FNO4S
Molecular Weight455.55 g/mol
Exact Mass455.16
IUPAC Namemethyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-phenylethyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H26FNO4S/c1-31-25(28)9-5-8-19-10-12-21(13-11-19)24(18-20-6-3-2-4-7-20)27-32(29,30)23-16-14-22(26)15-17-23/h2-4,6-7,10-17,24,27H,5,8-9,18H2,1H3
InChIKeyHJPKPNFWXSTYOB-UHFFFAOYSA-N
XLogP4.58
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.58
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-phenylethyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-phenylethyl]phenyl]butanoate (CID 23353901) is methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-phenylethyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-phenylethyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-phenylethyl]phenyl]butanoate is COC(=O)CCCc1ccc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-phenylethyl]phenyl]butanoate?
The InChIKey is HJPKPNFWXSTYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4S/c1-31-25(28)9-5-8-19-10-12-21(13-11-19)24(18-20-6-3-2-4-7-20)27-32(29,30)23-16-14-22(26)15-17-23/h2-4,6-7,10-17,24,27H,5,8-9,18H2,1H3.
What are the key properties of methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-phenylethyl]phenyl]butanoate?
methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-phenylethyl]phenyl]butanoate has a molecular weight of 455.55 g/mol, XLogP of 4.58, 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-phenylethyl]phenyl]butanoate is sourced from PubChem (CID 23353901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).