2-[3-[[(4-butylphenyl)methyl-(3-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid

C26H28FNO4S — CID 18376046

IUPAC2-[3-[[(4-butylphenyl)methyl-(3-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid
SMILESCCCCc1ccc(CN(Cc2cccc(CC(=O)O)c2)S(=O)(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C26H28FNO4S/c1-2-3-6-20-11-13-21(14-12-20)18-28(33(31,32)25-10-5-9-24(27)17-25)19-23-8-4-7-22(15-23)16-26(29)30/h4-5,7-15,17H,2-3,6,16,18-19H2,1H3,(H,29,30)
InChIKeyVWFASUFKNOMACB-UHFFFAOYSA-N
MW469.58 g/mol
LogP5.19
Rot. Bonds11

About 2-[3-[[(4-butylphenyl)methyl-(3-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid

2-[3-[[(4-butylphenyl)methyl-(3-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid (PubChem CID 18376046) has the molecular formula C26H28FNO4S and a molecular weight of 469.58 g/mol. Its IUPAC name is 2-[3-[[(4-butylphenyl)methyl-(3-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(4-butylphenyl)methyl-(3-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid
PubChem CID18376046
Molecular FormulaC26H28FNO4S
Molecular Weight469.58 g/mol
Exact Mass469.17
IUPAC Name2-[3-[[(4-butylphenyl)methyl-(3-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid
SMILESCCCCc1ccc(CN(Cc2cccc(CC(=O)O)c2)S(=O)(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C26H28FNO4S/c1-2-3-6-20-11-13-21(14-12-20)18-28(33(31,32)25-10-5-9-24(27)17-25)19-23-8-4-7-22(15-23)16-26(29)30/h4-5,7-15,17H,2-3,6,16,18-19H2,1H3,(H,29,30)
InChIKeyVWFASUFKNOMACB-UHFFFAOYSA-N
XLogP5.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4-butylphenyl)methyl-(3-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[(4-butylphenyl)methyl-(3-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid (CID 18376046) is 2-[3-[[(4-butylphenyl)methyl-(3-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[(4-butylphenyl)methyl-(3-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[(4-butylphenyl)methyl-(3-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid is CCCCc1ccc(CN(Cc2cccc(CC(=O)O)c2)S(=O)(=O)c2cccc(F)c2)cc1.
What is the InChIKey of 2-[3-[[(4-butylphenyl)methyl-(3-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid?
The InChIKey is VWFASUFKNOMACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO4S/c1-2-3-6-20-11-13-21(14-12-20)18-28(33(31,32)25-10-5-9-24(27)17-25)19-23-8-4-7-22(15-23)16-26(29)30/h4-5,7-15,17H,2-3,6,16,18-19H2,1H3,(H,29,30).
What are the key properties of 2-[3-[[(4-butylphenyl)methyl-(3-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid?
2-[3-[[(4-butylphenyl)methyl-(3-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid has a molecular weight of 469.58 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(4-butylphenyl)methyl-(3-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 18376046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).