2-[4-[4-[cyclohexylsulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid

C24H30FNO5S — CID 177371428

IUPAC2-[4-[4-[cyclohexylsulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid
SMILESCC(C)CN(c1ccc(-c2ccc(OCC(=O)O)c(F)c2)cc1)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C24H30FNO5S/c1-17(2)15-26(32(29,30)21-6-4-3-5-7-21)20-11-8-18(9-12-20)19-10-13-23(22(25)14-19)31-16-24(27)28/h8-14,17,21H,3-7,15-16H2,1-2H3,(H,27,28)
InChIKeyAFJDFXURRULSQV-UHFFFAOYSA-N
MW463.57 g/mol
LogP5.08
Rot. Bonds9

About 2-[4-[4-[cyclohexylsulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid

2-[4-[4-[cyclohexylsulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid (PubChem CID 177371428) has the molecular formula C24H30FNO5S and a molecular weight of 463.57 g/mol. Its IUPAC name is 2-[4-[4-[cyclohexylsulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[cyclohexylsulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid
PubChem CID177371428
Molecular FormulaC24H30FNO5S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Name2-[4-[4-[cyclohexylsulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid
SMILESCC(C)CN(c1ccc(-c2ccc(OCC(=O)O)c(F)c2)cc1)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C24H30FNO5S/c1-17(2)15-26(32(29,30)21-6-4-3-5-7-21)20-11-8-18(9-12-20)19-10-13-23(22(25)14-19)31-16-24(27)28/h8-14,17,21H,3-7,15-16H2,1-2H3,(H,27,28)
InChIKeyAFJDFXURRULSQV-UHFFFAOYSA-N
XLogP5.08
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[cyclohexylsulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid?
The IUPAC name of 2-[4-[4-[cyclohexylsulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid (CID 177371428) is 2-[4-[4-[cyclohexylsulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-[cyclohexylsulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-[cyclohexylsulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid is CC(C)CN(c1ccc(-c2ccc(OCC(=O)O)c(F)c2)cc1)S(=O)(=O)C1CCCCC1.
What is the InChIKey of 2-[4-[4-[cyclohexylsulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid?
The InChIKey is AFJDFXURRULSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO5S/c1-17(2)15-26(32(29,30)21-6-4-3-5-7-21)20-11-8-18(9-12-20)19-10-13-23(22(25)14-19)31-16-24(27)28/h8-14,17,21H,3-7,15-16H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[4-[cyclohexylsulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid?
2-[4-[4-[cyclohexylsulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid has a molecular weight of 463.57 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[cyclohexylsulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid is sourced from PubChem (CID 177371428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).