(2S)-10-butylsulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyldecanamide

C23H33F3N2O4S — CID 69163757

IUPAC(2S)-10-butylsulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyldecanamide
SMILESCCCCS(=O)(=O)CCCCCCCC[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C23H33F3N2O4S/c1-3-4-14-33(31,32)15-10-8-6-5-7-9-13-22(2,30)21(29)28-19-12-11-18(17-27)20(16-19)23(24,25)26/h11-12,16,30H,3-10,13-15H2,1-2H3,(H,28,29)/t22-/m0/s1
InChIKeyGLDKAENAIOSMAA-QFIPXVFZSA-N
MW490.59 g/mol
LogP5.21
Rot. Bonds14

About (2S)-10-butylsulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyldecanamide

(2S)-10-butylsulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyldecanamide (PubChem CID 69163757) has the molecular formula C23H33F3N2O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is (2S)-10-butylsulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyldecanamide.

Molecular Properties

Compound Name(2S)-10-butylsulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyldecanamide
PubChem CID69163757
Molecular FormulaC23H33F3N2O4S
Molecular Weight490.59 g/mol
Exact Mass490.21
IUPAC Name(2S)-10-butylsulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyldecanamide
SMILESCCCCS(=O)(=O)CCCCCCCC[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C23H33F3N2O4S/c1-3-4-14-33(31,32)15-10-8-6-5-7-9-13-22(2,30)21(29)28-19-12-11-18(17-27)20(16-19)23(24,25)26/h11-12,16,30H,3-10,13-15H2,1-2H3,(H,28,29)/t22-/m0/s1
InChIKeyGLDKAENAIOSMAA-QFIPXVFZSA-N
XLogP5.21
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 55.21
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)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-11-pentylsulfonylundecanamide
CID 71103508
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-7-(4,4,5,5,5-pentafluoropentylsulfonyl)heptanamide
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
CID 155285979

Frequently Asked Questions

What is the IUPAC name of (2S)-10-butylsulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyldecanamide?
The IUPAC name of (2S)-10-butylsulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyldecanamide (CID 69163757) is (2S)-10-butylsulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyldecanamide.
What is the SMILES notation for (2S)-10-butylsulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyldecanamide?
The canonical SMILES for (2S)-10-butylsulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyldecanamide is CCCCS(=O)(=O)CCCCCCCC[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-10-butylsulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyldecanamide?
The InChIKey is GLDKAENAIOSMAA-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H33F3N2O4S/c1-3-4-14-33(31,32)15-10-8-6-5-7-9-13-22(2,30)21(29)28-19-12-11-18(17-27)20(16-19)23(24,25)26/h11-12,16,30H,3-10,13-15H2,1-2H3,(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-10-butylsulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyldecanamide?
(2S)-10-butylsulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyldecanamide has a molecular weight of 490.59 g/mol, XLogP of 5.21, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-10-butylsulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyldecanamide is sourced from PubChem (CID 69163757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).