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

C25H26FNO4S — CID 139640733

IUPACmethyl 4-[4-[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(NS(=O)(=O)c2ccc(C)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H26FNO4S/c1-18-6-16-23(17-7-18)32(29,30)27-25(21-12-14-22(26)15-13-21)20-10-8-19(9-11-20)4-3-5-24(28)31-2/h6-17,25,27H,3-5H2,1-2H3
InChIKeyAOFFODWQYPQULP-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.70
Rot. Bonds9

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

methyl 4-[4-[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]phenyl]butanoate (PubChem CID 139640733) has the molecular formula C25H26FNO4S and a molecular weight of 455.55 g/mol. Its IUPAC name is methyl 4-[4-[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]phenyl]butanoate
PubChem CID139640733
Molecular FormulaC25H26FNO4S
Molecular Weight455.55 g/mol
Exact Mass455.16
IUPAC Namemethyl 4-[4-[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(NS(=O)(=O)c2ccc(C)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H26FNO4S/c1-18-6-16-23(17-7-18)32(29,30)27-25(21-12-14-22(26)15-13-21)20-10-8-19(9-11-20)4-3-5-24(28)31-2/h6-17,25,27H,3-5H2,1-2H3
InChIKeyAOFFODWQYPQULP-UHFFFAOYSA-N
XLogP4.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]phenyl]butanoate (CID 139640733) is methyl 4-[4-[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]phenyl]butanoate is COC(=O)CCCc1ccc(C(NS(=O)(=O)c2ccc(C)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[4-[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]phenyl]butanoate?
The InChIKey is AOFFODWQYPQULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4S/c1-18-6-16-23(17-7-18)32(29,30)27-25(21-12-14-22(26)15-13-21)20-10-8-19(9-11-20)4-3-5-24(28)31-2/h6-17,25,27H,3-5H2,1-2H3.
What are the key properties of methyl 4-[4-[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]phenyl]butanoate?
methyl 4-[4-[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]phenyl]butanoate has a molecular weight of 455.55 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]phenyl]butanoate is sourced from PubChem (CID 139640733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).