(2S)-2-amino-3-sulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide

C10H11F3N2O3S2 — CID 154353701

IUPAC(2S)-2-amino-3-sulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
SMILESNC(=O)[C@@](N)(CS)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H11F3N2O3S2/c11-10(12,13)6-1-3-7(4-2-6)20(17,18)9(15,5-19)8(14)16/h1-4,19H,5,15H2,(H2,14,16)/t9-/m1/s1
InChIKeyDPHGRJDAPHFHPT-SECBINFHSA-N
MW328.34 g/mol
LogP0.55
Rot. Bonds4

About (2S)-2-amino-3-sulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide

(2S)-2-amino-3-sulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide (PubChem CID 154353701) has the molecular formula C10H11F3N2O3S2 and a molecular weight of 328.34 g/mol. Its IUPAC name is (2S)-2-amino-3-sulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-sulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
PubChem CID154353701
Molecular FormulaC10H11F3N2O3S2
Molecular Weight328.34 g/mol
Exact Mass328.02
IUPAC Name(2S)-2-amino-3-sulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
SMILESNC(=O)[C@@](N)(CS)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H11F3N2O3S2/c11-10(12,13)6-1-3-7(4-2-6)20(17,18)9(15,5-19)8(14)16/h1-4,19H,5,15H2,(H2,14,16)/t9-/m1/s1
InChIKeyDPHGRJDAPHFHPT-SECBINFHSA-N
XLogP0.55
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-((4-Methylphenyl)sulfonyl)acetamide
CID 104164
2-[(4-Sulfamoylphenyl)methylsulfanyl]acetamide
CID 44343753
N-Hydroxy-3-(4-trifluoromethyl-benzenesulfonyl)-propionamide
CID 44404480
3-(4-Methylbenzenesulfonyl)propanamide
CID 676777
N,2,2-trifluoro-2-(4-methylphenyl)sulfonylacetamide
CID 20558182
2-(3-Fluoro-4-methylphenyl)sulfonyl-2-methylpropanamide
CID 90818403
4-[3-(Trifluoromethyl)phenyl]sulfonylbutanamide
CID 90940841
2-(2-Fluoro-4-methylphenyl)sulfonyl-2-methylpropanamide
CID 91059070
4-[4-(Trifluoromethyl)phenyl]sulfonylbutanamide
CID 91527781
2-[3-(Trifluoromethyl)phenyl]sulfonylacetamide
CID 141176270
2-[3-(Trifluoromethyl)phenyl]sulfinylacetamide
CID 141176318
2-[2-(Trifluoromethyl)phenyl]sulfinylacetamide
CID 141176336

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-sulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide?
The IUPAC name of (2S)-2-amino-3-sulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide (CID 154353701) is (2S)-2-amino-3-sulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide.
What is the SMILES notation for (2S)-2-amino-3-sulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide?
The canonical SMILES for (2S)-2-amino-3-sulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide is NC(=O)[C@@](N)(CS)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-amino-3-sulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide?
The InChIKey is DPHGRJDAPHFHPT-SECBINFHSA-N. The full InChI is InChI=1S/C10H11F3N2O3S2/c11-10(12,13)6-1-3-7(4-2-6)20(17,18)9(15,5-19)8(14)16/h1-4,19H,5,15H2,(H2,14,16)/t9-/m1/s1.
What are the key properties of (2S)-2-amino-3-sulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide?
(2S)-2-amino-3-sulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide has a molecular weight of 328.34 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-sulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide is sourced from PubChem (CID 154353701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).