[1-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methyl-11-oxoundecyl] methanesulfonate

C21H29F3N2O5S — CID 87718882

IUPAC[1-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methyl-11-oxoundecyl] methanesulfonate
SMILESCC(O)(C=O)CCCCCCCCC(Nc1ccc(C#N)c(C(F)(F)F)c1)OS(C)(=O)=O
InChIInChI=1S/C21H29F3N2O5S/c1-20(28,15-27)12-8-6-4-3-5-7-9-19(31-32(2,29)30)26-17-11-10-16(14-25)18(13-17)21(22,23)24/h10-11,13,15,19,26,28H,3-9,12H2,1-2H3
InChIKeyKISZIOWNWNMIHF-UHFFFAOYSA-N
MW478.53 g/mol
LogP4.36
Rot. Bonds14

About [1-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methyl-11-oxoundecyl] methanesulfonate

[1-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methyl-11-oxoundecyl] methanesulfonate (PubChem CID 87718882) has the molecular formula C21H29F3N2O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is [1-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methyl-11-oxoundecyl] methanesulfonate.

Molecular Properties

Compound Name[1-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methyl-11-oxoundecyl] methanesulfonate
PubChem CID87718882
Molecular FormulaC21H29F3N2O5S
Molecular Weight478.53 g/mol
Exact Mass478.17
IUPAC Name[1-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methyl-11-oxoundecyl] methanesulfonate
SMILESCC(O)(C=O)CCCCCCCCC(Nc1ccc(C#N)c(C(F)(F)F)c1)OS(C)(=O)=O
InChIInChI=1S/C21H29F3N2O5S/c1-20(28,15-27)12-8-6-4-3-5-7-9-19(31-32(2,29)30)26-17-11-10-16(14-25)18(13-17)21(22,23)24/h10-11,13,15,19,26,28H,3-9,12H2,1-2H3
InChIKeyKISZIOWNWNMIHF-UHFFFAOYSA-N
XLogP4.36
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methylsulfonyl 2-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methylundecanoate
CID 87719620
N-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylsulfonylmethanesulfonamide
CID 82834936
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
4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 11161594
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile
CID 106254337
methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate
CID 66980889
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 103820032
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124
2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid
CID 81078330
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-7-(4,4,5,5,5-pentafluoropentylsulfonyl)heptanamide
CID 87719130

Frequently Asked Questions

What is the IUPAC name of [1-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methyl-11-oxoundecyl] methanesulfonate?
The IUPAC name of [1-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methyl-11-oxoundecyl] methanesulfonate (CID 87718882) is [1-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methyl-11-oxoundecyl] methanesulfonate.
What is the SMILES notation for [1-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methyl-11-oxoundecyl] methanesulfonate?
The canonical SMILES for [1-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methyl-11-oxoundecyl] methanesulfonate is CC(O)(C=O)CCCCCCCCC(Nc1ccc(C#N)c(C(F)(F)F)c1)OS(C)(=O)=O.
What is the InChIKey of [1-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methyl-11-oxoundecyl] methanesulfonate?
The InChIKey is KISZIOWNWNMIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O5S/c1-20(28,15-27)12-8-6-4-3-5-7-9-19(31-32(2,29)30)26-17-11-10-16(14-25)18(13-17)21(22,23)24/h10-11,13,15,19,26,28H,3-9,12H2,1-2H3.
What are the key properties of [1-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methyl-11-oxoundecyl] methanesulfonate?
[1-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methyl-11-oxoundecyl] methanesulfonate has a molecular weight of 478.53 g/mol, XLogP of 4.36, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methyl-11-oxoundecyl] methanesulfonate is sourced from PubChem (CID 87718882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).