(2S)-N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]-11-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)-2-hydroxy-2-methylundecanamide

C25H30F10N2O4S2 — CID 87729722

IUPAC(2S)-N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]-11-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)-2-hydroxy-2-methylundecanamide
SMILESC[C@](O)(CCCCCCCCCSCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)Nc1ccc(C#N)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C25H30F10N2O4S2/c1-21(39,20(38)37-18-10-9-17(16-36)19(15-18)43(40,41)25(33,34)35)11-7-5-3-2-4-6-8-13-42-14-12-22(26,27)23(28,29)24(30,31)32/h9-10,15,39H,2-8,11-14H2,1H3,(H,37,38)/t21-/m0/s1
InChIKeyNMXVNKAGEFUQBS-NRFANRHFSA-N
MW676.64 g/mol
LogP7.62
Rot. Bonds17

About (2S)-N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]-11-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)-2-hydroxy-2-methylundecanamide

(2S)-N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]-11-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)-2-hydroxy-2-methylundecanamide (PubChem CID 87729722) has the molecular formula C25H30F10N2O4S2 and a molecular weight of 676.64 g/mol. Its IUPAC name is (2S)-N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]-11-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)-2-hydroxy-2-methylundecanamide.

Molecular Properties

Compound Name(2S)-N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]-11-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)-2-hydroxy-2-methylundecanamide
PubChem CID87729722
Molecular FormulaC25H30F10N2O4S2
Molecular Weight676.64 g/mol
Exact Mass676.15
IUPAC Name(2S)-N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]-11-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)-2-hydroxy-2-methylundecanamide
SMILESC[C@](O)(CCCCCCCCCSCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)Nc1ccc(C#N)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C25H30F10N2O4S2/c1-21(39,20(38)37-18-10-9-17(16-36)19(15-18)43(40,41)25(33,34)35)11-7-5-3-2-4-6-8-13-42-14-12-22(26,27)23(28,29)24(30,31)32/h9-10,15,39H,2-8,11-14H2,1H3,(H,37,38)/t21-/m0/s1
InChIKeyNMXVNKAGEFUQBS-NRFANRHFSA-N
XLogP7.62
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.64
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]-11-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)-2-hydroxy-2-methylundecanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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]-2-hydroxy-2-methyl-3-[methyl-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]amino]propanamide
CID 87719190
(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
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-9-heptylsulfinyl-2-hydroxy-2-methylnonanamide
CID 69225344
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
(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
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)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 122661353
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-prop-1-en-2-ylphenyl)sulfonylpropanamide
CID 174315383

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]-11-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)-2-hydroxy-2-methylundecanamide?
The IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]-11-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)-2-hydroxy-2-methylundecanamide (CID 87729722) is (2S)-N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]-11-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)-2-hydroxy-2-methylundecanamide.
What is the SMILES notation for (2S)-N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]-11-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)-2-hydroxy-2-methylundecanamide?
The canonical SMILES for (2S)-N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]-11-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)-2-hydroxy-2-methylundecanamide is C[C@](O)(CCCCCCCCCSCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)Nc1ccc(C#N)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]-11-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)-2-hydroxy-2-methylundecanamide?
The InChIKey is NMXVNKAGEFUQBS-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30F10N2O4S2/c1-21(39,20(38)37-18-10-9-17(16-36)19(15-18)43(40,41)25(33,34)35)11-7-5-3-2-4-6-8-13-42-14-12-22(26,27)23(28,29)24(30,31)32/h9-10,15,39H,2-8,11-14H2,1H3,(H,37,38)/t21-/m0/s1.
What are the key properties of (2S)-N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]-11-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)-2-hydroxy-2-methylundecanamide?
(2S)-N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]-11-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)-2-hydroxy-2-methylundecanamide has a molecular weight of 676.64 g/mol, XLogP of 7.62, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-cyano-3-(trifluoromethylsulfonyl)phenyl]-11-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)-2-hydroxy-2-methylundecanamide is sourced from PubChem (CID 87729722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).