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

C28H38FNO6S — CID 90377490

IUPAC2-[5-(cyclohexylmethylsulfonylamino)-2-(2-fluoro-4-methoxyphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccc(-c2c(C)cc(NS(=O)(=O)CC3CCCCC3)c(C)c2C(OC(C)(C)C)C(=O)O)c(F)c1
InChIInChI=1S/C28H38FNO6S/c1-17-14-23(30-37(33,34)16-19-10-8-7-9-11-19)18(2)25(26(27(31)32)36-28(3,4)5)24(17)21-13-12-20(35-6)15-22(21)29/h12-15,19,26,30H,7-11,16H2,1-6H3,(H,31,32)
InChIKeyZGPDAHKTSNZADH-UHFFFAOYSA-N
MW535.68 g/mol
LogP6.38
Rot. Bonds9

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

2-[5-(cyclohexylmethylsulfonylamino)-2-(2-fluoro-4-methoxyphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90377490) has the molecular formula C28H38FNO6S and a molecular weight of 535.68 g/mol. Its IUPAC name is 2-[5-(cyclohexylmethylsulfonylamino)-2-(2-fluoro-4-methoxyphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-(cyclohexylmethylsulfonylamino)-2-(2-fluoro-4-methoxyphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90377490
Molecular FormulaC28H38FNO6S
Molecular Weight535.68 g/mol
Exact Mass535.24
IUPAC Name2-[5-(cyclohexylmethylsulfonylamino)-2-(2-fluoro-4-methoxyphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccc(-c2c(C)cc(NS(=O)(=O)CC3CCCCC3)c(C)c2C(OC(C)(C)C)C(=O)O)c(F)c1
InChIInChI=1S/C28H38FNO6S/c1-17-14-23(30-37(33,34)16-19-10-8-7-9-11-19)18(2)25(26(27(31)32)36-28(3,4)5)24(17)21-13-12-20(35-6)15-22(21)29/h12-15,19,26,30H,7-11,16H2,1-6H3,(H,31,32)
InChIKeyZGPDAHKTSNZADH-UHFFFAOYSA-N
XLogP6.38
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclohexylmethylsulfonylamino)-2-(2-fluoro-4-methoxyphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-(cyclohexylmethylsulfonylamino)-2-(2-fluoro-4-methoxyphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90377490) is 2-[5-(cyclohexylmethylsulfonylamino)-2-(2-fluoro-4-methoxyphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-(cyclohexylmethylsulfonylamino)-2-(2-fluoro-4-methoxyphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-(cyclohexylmethylsulfonylamino)-2-(2-fluoro-4-methoxyphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1ccc(-c2c(C)cc(NS(=O)(=O)CC3CCCCC3)c(C)c2C(OC(C)(C)C)C(=O)O)c(F)c1.
What is the InChIKey of 2-[5-(cyclohexylmethylsulfonylamino)-2-(2-fluoro-4-methoxyphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ZGPDAHKTSNZADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FNO6S/c1-17-14-23(30-37(33,34)16-19-10-8-7-9-11-19)18(2)25(26(27(31)32)36-28(3,4)5)24(17)21-13-12-20(35-6)15-22(21)29/h12-15,19,26,30H,7-11,16H2,1-6H3,(H,31,32).
What are the key properties of 2-[5-(cyclohexylmethylsulfonylamino)-2-(2-fluoro-4-methoxyphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-(cyclohexylmethylsulfonylamino)-2-(2-fluoro-4-methoxyphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 535.68 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclohexylmethylsulfonylamino)-2-(2-fluoro-4-methoxyphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90377490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).