2-[5-(cyclohexylmethylsulfonylamino)-2-(4-fluorophenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C27H36FNO5S — CID 90380440

IUPAC2-[5-(cyclohexylmethylsulfonylamino)-2-(4-fluorophenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(NS(=O)(=O)CC2CCCCC2)c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C27H36FNO5S/c1-17-15-22(29-35(32,33)16-19-9-7-6-8-10-19)18(2)24(25(26(30)31)34-27(3,4)5)23(17)20-11-13-21(28)14-12-20/h11-15,19,25,29H,6-10,16H2,1-5H3,(H,30,31)
InChIKeyULEGSRYUYVTIQA-UHFFFAOYSA-N
MW505.65 g/mol
LogP6.37
Rot. Bonds8

About 2-[5-(cyclohexylmethylsulfonylamino)-2-(4-fluorophenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-(cyclohexylmethylsulfonylamino)-2-(4-fluorophenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90380440) has the molecular formula C27H36FNO5S and a molecular weight of 505.65 g/mol. Its IUPAC name is 2-[5-(cyclohexylmethylsulfonylamino)-2-(4-fluorophenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-(cyclohexylmethylsulfonylamino)-2-(4-fluorophenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90380440
Molecular FormulaC27H36FNO5S
Molecular Weight505.65 g/mol
Exact Mass505.23
IUPAC Name2-[5-(cyclohexylmethylsulfonylamino)-2-(4-fluorophenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(NS(=O)(=O)CC2CCCCC2)c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C27H36FNO5S/c1-17-15-22(29-35(32,33)16-19-9-7-6-8-10-19)18(2)24(25(26(30)31)34-27(3,4)5)23(17)20-11-13-21(28)14-12-20/h11-15,19,25,29H,6-10,16H2,1-5H3,(H,30,31)
InChIKeyULEGSRYUYVTIQA-UHFFFAOYSA-N
XLogP6.37
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.65
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclohexylmethylsulfonylamino)-2-(4-fluorophenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-(cyclohexylmethylsulfonylamino)-2-(4-fluorophenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90380440) is 2-[5-(cyclohexylmethylsulfonylamino)-2-(4-fluorophenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-(cyclohexylmethylsulfonylamino)-2-(4-fluorophenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-(cyclohexylmethylsulfonylamino)-2-(4-fluorophenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(NS(=O)(=O)CC2CCCCC2)c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[5-(cyclohexylmethylsulfonylamino)-2-(4-fluorophenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ULEGSRYUYVTIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FNO5S/c1-17-15-22(29-35(32,33)16-19-9-7-6-8-10-19)18(2)24(25(26(30)31)34-27(3,4)5)23(17)20-11-13-21(28)14-12-20/h11-15,19,25,29H,6-10,16H2,1-5H3,(H,30,31).
What are the key properties of 2-[5-(cyclohexylmethylsulfonylamino)-2-(4-fluorophenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-(cyclohexylmethylsulfonylamino)-2-(4-fluorophenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 505.65 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclohexylmethylsulfonylamino)-2-(4-fluorophenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90380440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).