methylsulfonyl 2-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methylundecanoate

C21H29F3N2O5S — CID 87719620

IUPACmethylsulfonyl 2-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methylundecanoate
SMILESCC(C)(O)CCCCCCCC(Nc1ccc(C#N)c(C(F)(F)F)c1)C(=O)OS(C)(=O)=O
InChIInChI=1S/C21H29F3N2O5S/c1-20(2,28)12-8-6-4-5-7-9-18(19(27)31-32(3,29)30)26-16-11-10-15(14-25)17(13-16)21(22,23)24/h10-11,13,18,26,28H,4-9,12H2,1-3H3
InChIKeyICMTVNYSLNZOCT-UHFFFAOYSA-N
MW478.53 g/mol
LogP4.36
Rot. Bonds12

About methylsulfonyl 2-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methylundecanoate

methylsulfonyl 2-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methylundecanoate (PubChem CID 87719620) has the molecular formula C21H29F3N2O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is methylsulfonyl 2-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methylundecanoate.

Molecular Properties

Compound Namemethylsulfonyl 2-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methylundecanoate
PubChem CID87719620
Molecular FormulaC21H29F3N2O5S
Molecular Weight478.53 g/mol
Exact Mass478.17
IUPAC Namemethylsulfonyl 2-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methylundecanoate
SMILESCC(C)(O)CCCCCCCC(Nc1ccc(C#N)c(C(F)(F)F)c1)C(=O)OS(C)(=O)=O
InChIInChI=1S/C21H29F3N2O5S/c1-20(2,28)12-8-6-4-5-7-9-18(19(27)31-32(3,29)30)26-16-11-10-15(14-25)17(13-16)21(22,23)24/h10-11,13,18,26,28H,4-9,12H2,1-3H3
InChIKeyICMTVNYSLNZOCT-UHFFFAOYSA-N
XLogP4.36
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methyl-11-oxoundecyl] methanesulfonate
CID 87718882
methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate
CID 66980889
2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid
CID 81078330
12-butylsulfanyl-2-methyldodecan-2-ol;N-[4-cyano-3-(trifluoromethyl)phenyl]formamide
CID 143655225
(2S)-10-butylsulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyldecanamide
CID 69163757
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-11-pentylsulfonylundecanamide
CID 71103508
N-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylsulfonylmethanesulfonamide
CID 82834936
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-7-(4,4,5,5,5-pentafluoropentylsulfonyl)heptanamide
CID 87719130
4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 11161594
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124

Frequently Asked Questions

What is the IUPAC name of methylsulfonyl 2-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methylundecanoate?
The IUPAC name of methylsulfonyl 2-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methylundecanoate (CID 87719620) is methylsulfonyl 2-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methylundecanoate.
What is the SMILES notation for methylsulfonyl 2-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methylundecanoate?
The canonical SMILES for methylsulfonyl 2-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methylundecanoate is CC(C)(O)CCCCCCCC(Nc1ccc(C#N)c(C(F)(F)F)c1)C(=O)OS(C)(=O)=O.
What is the InChIKey of methylsulfonyl 2-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methylundecanoate?
The InChIKey is ICMTVNYSLNZOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O5S/c1-20(2,28)12-8-6-4-5-7-9-18(19(27)31-32(3,29)30)26-16-11-10-15(14-25)17(13-16)21(22,23)24/h10-11,13,18,26,28H,4-9,12H2,1-3H3.
What are the key properties of methylsulfonyl 2-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methylundecanoate?
methylsulfonyl 2-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methylundecanoate has a molecular weight of 478.53 g/mol, XLogP of 4.36, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl 2-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methylundecanoate is sourced from PubChem (CID 87719620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).