N-[(1S)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide

C13H18F4N2OS — CID 170902519

IUPACN-[(1S)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@H](NS(=O)C(C)(C)C)c1cc(N)cc(C(F)(F)F)c1F
InChIInChI=1S/C13H18F4N2OS/c1-7(19-21(20)12(2,3)4)9-5-8(18)6-10(11(9)14)13(15,16)17/h5-7,19H,18H2,1-4H3/t7-,21?/m0/s1
InChIKeyACGXTSIQRHKMCN-KUSNVBIKSA-N
MW326.36 g/mol
LogP3.54
Rot. Bonds3

About N-[(1S)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide

N-[(1S)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 170902519) has the molecular formula C13H18F4N2OS and a molecular weight of 326.36 g/mol. Its IUPAC name is N-[(1S)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID170902519
Molecular FormulaC13H18F4N2OS
Molecular Weight326.36 g/mol
Exact Mass326.11
IUPAC NameN-[(1S)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@H](NS(=O)C(C)(C)C)c1cc(N)cc(C(F)(F)F)c1F
InChIInChI=1S/C13H18F4N2OS/c1-7(19-21(20)12(2,3)4)9-5-8(18)6-10(11(9)14)13(15,16)17/h5-7,19H,18H2,1-4H3/t7-,21?/m0/s1
InChIKeyACGXTSIQRHKMCN-KUSNVBIKSA-N
XLogP3.54
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide 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-[(1S)-1-(2,5-difluoro-4-propan-2-ylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 130273068
N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 162452444
(R)-N-[(1R)-1-(3-cyano-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 177315231
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 138690058
tert-butyl N-[5-[(1R)-1-(tert-butylsulfinylamino)ethyl]-2-fluoro-3-(trifluoromethyl)phenyl]carbamate
CID 165369432
tert-butyl N-[5-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-2-fluoro-3-(trifluoromethyl)phenyl]carbamate
CID 162452499
(R)-N-[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 169081085
(S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 118492083
(R)-N-[(1S)-1-(4-bromo-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 90347558
(R)-N-[1-[3-(1,1-difluoro-2,3-dihydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 164579604
N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 170428484
N-[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 126531678

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide (CID 170902519) is N-[(1S)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide is C[C@H](NS(=O)C(C)(C)C)c1cc(N)cc(C(F)(F)F)c1F.
What is the InChIKey of N-[(1S)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is ACGXTSIQRHKMCN-KUSNVBIKSA-N. The full InChI is InChI=1S/C13H18F4N2OS/c1-7(19-21(20)12(2,3)4)9-5-8(18)6-10(11(9)14)13(15,16)17/h5-7,19H,18H2,1-4H3/t7-,21?/m0/s1.
What are the key properties of N-[(1S)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 326.36 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 170902519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).