(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-11-pentylsulfonylundecanamide

C25H37F3N2O4S — CID 71103508

IUPAC(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-11-pentylsulfonylundecanamide
SMILESCCCCCS(=O)(=O)CCCCCCCCC[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C25H37F3N2O4S/c1-3-4-11-16-35(33,34)17-12-9-7-5-6-8-10-15-24(2,32)23(31)30-21-14-13-20(19-29)22(18-21)25(26,27)28/h13-14,18,32H,3-12,15-17H2,1-2H3,(H,30,31)/t24-/m0/s1
InChIKeyYTGBGTFXVGWSGM-DEOSSOPVSA-N
MW518.64 g/mol
LogP5.99
Rot. Bonds16

About (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-11-pentylsulfonylundecanamide

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-11-pentylsulfonylundecanamide (PubChem CID 71103508) has the molecular formula C25H37F3N2O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-11-pentylsulfonylundecanamide.

Molecular Properties

Compound Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-11-pentylsulfonylundecanamide
PubChem CID71103508
Molecular FormulaC25H37F3N2O4S
Molecular Weight518.64 g/mol
Exact Mass518.24
IUPAC Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-11-pentylsulfonylundecanamide
SMILESCCCCCS(=O)(=O)CCCCCCCCC[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C25H37F3N2O4S/c1-3-4-11-16-35(33,34)17-12-9-7-5-6-8-10-15-24(2,32)23(31)30-21-14-13-20(19-29)22(18-21)25(26,27)28/h13-14,18,32H,3-12,15-17H2,1-2H3,(H,30,31)/t24-/m0/s1
InChIKeyYTGBGTFXVGWSGM-DEOSSOPVSA-N
XLogP5.99
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-10-butylsulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyldecanamide
CID 69163757
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CID 87719130
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-9-heptylsulfinyl-2-hydroxy-2-methylnonanamide
CID 69225344
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-9-(oxan-2-yloxy)nonanamide
CID 69164862
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043703
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 58233827
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile
CID 143505949
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-ethylphenoxy)-2-hydroxy-2-methylpropanamide
CID 166112142
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-piperidin-4-ylsulfonylpropanamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-11-pentylsulfonylundecanamide?
The IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-11-pentylsulfonylundecanamide (CID 71103508) is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-11-pentylsulfonylundecanamide.
What is the SMILES notation for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-11-pentylsulfonylundecanamide?
The canonical SMILES for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-11-pentylsulfonylundecanamide is CCCCCS(=O)(=O)CCCCCCCCC[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-11-pentylsulfonylundecanamide?
The InChIKey is YTGBGTFXVGWSGM-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H37F3N2O4S/c1-3-4-11-16-35(33,34)17-12-9-7-5-6-8-10-15-24(2,32)23(31)30-21-14-13-20(19-29)22(18-21)25(26,27)28/h13-14,18,32H,3-12,15-17H2,1-2H3,(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-11-pentylsulfonylundecanamide?
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-11-pentylsulfonylundecanamide has a molecular weight of 518.64 g/mol, XLogP of 5.99, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-11-pentylsulfonylundecanamide is sourced from PubChem (CID 71103508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).