methyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate

C31H36O4S — CID 20649177

IUPACmethyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(CC(CCC2CCCCC2)S(=O)(=O)c2ccccc2)cc1-c1ccccc1C
InChIInChI=1S/C31H36O4S/c1-23-11-9-10-16-28(23)30-22-25(18-20-29(30)31(32)35-2)21-27(19-17-24-12-5-3-6-13-24)36(33,34)26-14-7-4-8-15-26/h4,7-11,14-16,18,20,22,24,27H,3,5-6,12-13,17,19,21H2,1-2H3
InChIKeyHUABTNGWCQPTSZ-UHFFFAOYSA-N
MW504.69 g/mol
LogP7.19
Rot. Bonds9

About methyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate

methyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate (PubChem CID 20649177) has the molecular formula C31H36O4S and a molecular weight of 504.69 g/mol. Its IUPAC name is methyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate
PubChem CID20649177
Molecular FormulaC31H36O4S
Molecular Weight504.69 g/mol
Exact Mass504.23
IUPAC Namemethyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(CC(CCC2CCCCC2)S(=O)(=O)c2ccccc2)cc1-c1ccccc1C
InChIInChI=1S/C31H36O4S/c1-23-11-9-10-16-28(23)30-22-25(18-20-29(30)31(32)35-2)21-27(19-17-24-12-5-3-6-13-24)36(33,34)26-14-7-4-8-15-26/h4,7-11,14-16,18,20,22,24,27H,3,5-6,12-13,17,19,21H2,1-2H3
InChIKeyHUABTNGWCQPTSZ-UHFFFAOYSA-N
XLogP7.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.69
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate with MolForge

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Related Compounds

lithium;2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173282446
lithium;(2S)-2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173282447
methyl 4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoate
CID 59949296
methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949039
methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949640
methyl 4-[[butylsulfonyl(4-cyclohexylbutyl)amino]methyl]-2-(2-methylphenyl)benzoate
CID 20699904
lithium 2-[[4-[4-cyclohexyl-2-(hydroxymethyl)butyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001339
methyl 4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(2-methylphenyl)benzoate
CID 90897332
methyl 4-(cyclohexylmethoxyiminomethyl)-2-(2-methylphenyl)benzoate
CID 90995062
4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoic acid
CID 18361196
methyl 4-[[(2S)-3-cyclohexyl-1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949354
CID 172865368
CID 172865368

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate (CID 20649177) is methyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate is COC(=O)c1ccc(CC(CCC2CCCCC2)S(=O)(=O)c2ccccc2)cc1-c1ccccc1C.
What is the InChIKey of methyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate?
The InChIKey is HUABTNGWCQPTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O4S/c1-23-11-9-10-16-28(23)30-22-25(18-20-29(30)31(32)35-2)21-27(19-17-24-12-5-3-6-13-24)36(33,34)26-14-7-4-8-15-26/h4,7-11,14-16,18,20,22,24,27H,3,5-6,12-13,17,19,21H2,1-2H3.
What are the key properties of methyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate?
methyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate has a molecular weight of 504.69 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 20649177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).