N-[2-[(3-aminophenyl)methylsulfonyl]ethyl]-2,2,2-trifluoroacetamide

C11H13F3N2O3S — CID 87498182

IUPACN-[2-[(3-aminophenyl)methylsulfonyl]ethyl]-2,2,2-trifluoroacetamide
SMILESNc1cccc(CS(=O)(=O)CCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O3S/c12-11(13,14)10(17)16-4-5-20(18,19)7-8-2-1-3-9(15)6-8/h1-3,6H,4-5,7,15H2,(H,16,17)
InChIKeyFHRFXSFFHUSYAQ-UHFFFAOYSA-N
MW310.30 g/mol
LogP0.86
Rot. Bonds5

About N-[2-[(3-aminophenyl)methylsulfonyl]ethyl]-2,2,2-trifluoroacetamide

N-[2-[(3-aminophenyl)methylsulfonyl]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 87498182) has the molecular formula C11H13F3N2O3S and a molecular weight of 310.30 g/mol. Its IUPAC name is N-[2-[(3-aminophenyl)methylsulfonyl]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[(3-aminophenyl)methylsulfonyl]ethyl]-2,2,2-trifluoroacetamide
PubChem CID87498182
Molecular FormulaC11H13F3N2O3S
Molecular Weight310.30 g/mol
Exact Mass310.06
IUPAC NameN-[2-[(3-aminophenyl)methylsulfonyl]ethyl]-2,2,2-trifluoroacetamide
SMILESNc1cccc(CS(=O)(=O)CCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O3S/c12-11(13,14)10(17)16-4-5-20(18,19)7-8-2-1-3-9(15)6-8/h1-3,6H,4-5,7,15H2,(H,16,17)
InChIKeyFHRFXSFFHUSYAQ-UHFFFAOYSA-N
XLogP0.86
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[(3-aminophenyl)methylsulfonyl]ethyl]-2,2,2-trifluoroacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-aminophenyl)methylsulfonyl]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[(3-aminophenyl)methylsulfonyl]ethyl]-2,2,2-trifluoroacetamide (CID 87498182) is N-[2-[(3-aminophenyl)methylsulfonyl]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[(3-aminophenyl)methylsulfonyl]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[(3-aminophenyl)methylsulfonyl]ethyl]-2,2,2-trifluoroacetamide is Nc1cccc(CS(=O)(=O)CCNC(=O)C(F)(F)F)c1.
What is the InChIKey of N-[2-[(3-aminophenyl)methylsulfonyl]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is FHRFXSFFHUSYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3S/c12-11(13,14)10(17)16-4-5-20(18,19)7-8-2-1-3-9(15)6-8/h1-3,6H,4-5,7,15H2,(H,16,17).
What are the key properties of N-[2-[(3-aminophenyl)methylsulfonyl]ethyl]-2,2,2-trifluoroacetamide?
N-[2-[(3-aminophenyl)methylsulfonyl]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 310.30 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-aminophenyl)methylsulfonyl]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87498182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).