2-[3-(cyclohexylmethylsulfonylamino)-2,5-dimethyl-6-(4-methylsulfonylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H39NO7S2 — CID 90380444

IUPAC2-[3-(cyclohexylmethylsulfonylamino)-2,5-dimethyl-6-(4-methylsulfonylphenyl)phenyl]-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(S(C)(=O)=O)cc1
InChIInChI=1S/C28H39NO7S2/c1-18-16-23(29-38(34,35)17-20-10-8-7-9-11-20)19(2)25(26(27(30)31)36-28(3,4)5)24(18)21-12-14-22(15-13-21)37(6,32)33/h12-16,20,26,29H,7-11,17H2,1-6H3,(H,30,31)
InChIKeyILLSOADLEVRENU-UHFFFAOYSA-N
MW565.75 g/mol
LogP5.64
Rot. Bonds9

About 2-[3-(cyclohexylmethylsulfonylamino)-2,5-dimethyl-6-(4-methylsulfonylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[3-(cyclohexylmethylsulfonylamino)-2,5-dimethyl-6-(4-methylsulfonylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90380444) has the molecular formula C28H39NO7S2 and a molecular weight of 565.75 g/mol. Its IUPAC name is 2-[3-(cyclohexylmethylsulfonylamino)-2,5-dimethyl-6-(4-methylsulfonylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[3-(cyclohexylmethylsulfonylamino)-2,5-dimethyl-6-(4-methylsulfonylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90380444
Molecular FormulaC28H39NO7S2
Molecular Weight565.75 g/mol
Exact Mass565.22
IUPAC Name2-[3-(cyclohexylmethylsulfonylamino)-2,5-dimethyl-6-(4-methylsulfonylphenyl)phenyl]-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(S(C)(=O)=O)cc1
InChIInChI=1S/C28H39NO7S2/c1-18-16-23(29-38(34,35)17-20-10-8-7-9-11-20)19(2)25(26(27(30)31)36-28(3,4)5)24(18)21-12-14-22(15-13-21)37(6,32)33/h12-16,20,26,29H,7-11,17H2,1-6H3,(H,30,31)
InChIKeyILLSOADLEVRENU-UHFFFAOYSA-N
XLogP5.64
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.75
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-(cyclohexylmethylsulfonylamino)-2,5-dimethyl-6-(4-methylsulfonylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(cyclohexylmethylsulfanylamino)-2,5,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134526509
(2S)-2-[2-(cyclohexylmethylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648581
(2S)-2-[2-(2-cyclohexylacetyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648399
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377449
2-[2-(2-cyclohexylacetyl)-5,8-dimethyl-6-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135379508
2-[5-[[5-(acetyldiazenyl)naphthalen-1-yl]sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377426
2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135379587
(2S)-2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129194728
2-[2-(cyclopenten-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380372
(2S)-2-[4-(4-chlorophenyl)-1-(cyclohexylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71576409
2-[7-(4-chlorophenyl)-2-cyclohexyl-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135379815
4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid
CID 64987418

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexylmethylsulfonylamino)-2,5-dimethyl-6-(4-methylsulfonylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[3-(cyclohexylmethylsulfonylamino)-2,5-dimethyl-6-(4-methylsulfonylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90380444) is 2-[3-(cyclohexylmethylsulfonylamino)-2,5-dimethyl-6-(4-methylsulfonylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[3-(cyclohexylmethylsulfonylamino)-2,5-dimethyl-6-(4-methylsulfonylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[3-(cyclohexylmethylsulfonylamino)-2,5-dimethyl-6-(4-methylsulfonylphenyl)phenyl]-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(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[3-(cyclohexylmethylsulfonylamino)-2,5-dimethyl-6-(4-methylsulfonylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ILLSOADLEVRENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO7S2/c1-18-16-23(29-38(34,35)17-20-10-8-7-9-11-20)19(2)25(26(27(30)31)36-28(3,4)5)24(18)21-12-14-22(15-13-21)37(6,32)33/h12-16,20,26,29H,7-11,17H2,1-6H3,(H,30,31).
What are the key properties of 2-[3-(cyclohexylmethylsulfonylamino)-2,5-dimethyl-6-(4-methylsulfonylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[3-(cyclohexylmethylsulfonylamino)-2,5-dimethyl-6-(4-methylsulfonylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 565.75 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohexylmethylsulfonylamino)-2,5-dimethyl-6-(4-methylsulfonylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90380444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).