(2S)-3-(3-aminophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

C18H16F3N3O2S — CID 10715688

IUPAC(2S)-3-(3-aminophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
SMILESC[C@@](O)(CSc1cccc(N)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N3O2S/c1-17(26,10-27-14-4-2-3-12(23)7-14)16(25)24-13-6-5-11(9-22)15(8-13)18(19,20)21/h2-8,26H,10,23H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyQNFYWRWLVYZGOG-QGZVFWFLSA-N
MW395.41 g/mol
LogP3.64
Rot. Bonds5

About (2S)-3-(3-aminophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

(2S)-3-(3-aminophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (PubChem CID 10715688) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is (2S)-3-(3-aminophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-(3-aminophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
PubChem CID10715688
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name(2S)-3-(3-aminophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
SMILESC[C@@](O)(CSc1cccc(N)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N3O2S/c1-17(26,10-27-14-4-2-3-12(23)7-14)16(25)24-13-6-5-11(9-22)15(8-13)18(19,20)21/h2-8,26H,10,23H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyQNFYWRWLVYZGOG-QGZVFWFLSA-N
XLogP3.64
TPSA99.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-3-(3-aminophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide 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

Bicalutamide
CID 2375
(R)-Bicalutamide
CID 56069
(S)-Bicalutamide
CID 441405
Acetothiolutamide
CID 10873814
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[(4-isothiocyanatophenyl)sulfanyl]-2-methylpropanamide
CID 9954749
(2S)-3-{[4-(2-chloroacetamido)phenyl]sulfanyl}-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 9956430
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[(3-isothiocyanatophenyl)sulfanyl]-2-methylpropanamide
CID 10670612
(2S)-3-[(4-aminophenyl)sulfanyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 10715687
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[(4-isothiocyanatophenyl)sulfanyl]-2-methylpropanamide
CID 10717833
(2R)-3-[(4-aminophenyl)sulfanyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 11794987
Bicalutamide sulfide
CID 9800987
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[(3-isothiocyanatobenzene)sulfonyl]-2-methylpropanamide
CID 9869286

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-aminophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-3-(3-aminophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (CID 10715688) is (2S)-3-(3-aminophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-3-(3-aminophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-3-(3-aminophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is C[C@@](O)(CSc1cccc(N)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-3-(3-aminophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is QNFYWRWLVYZGOG-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-17(26,10-27-14-4-2-3-12(23)7-14)16(25)24-13-6-5-11(9-22)15(8-13)18(19,20)21/h2-8,26H,10,23H2,1H3,(H,24,25)/t17-/m1/s1.
What are the key properties of (2S)-3-(3-aminophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
(2S)-3-(3-aminophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 395.41 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-aminophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 10715688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).