2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile

C14H19FN4O2S — CID 118672740

IUPAC2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile
SMILESC/N=S(/C[C@](C)(N)c1cc([N+](=O)[O-])ccc1F)C(C)(C)C#N
InChIInChI=1S/C14H19FN4O2S/c1-13(2,8-16)22(18-4)9-14(3,17)11-7-10(19(20)21)5-6-12(11)15/h5-7H,9,17H2,1-4H3/t14-,22?/m0/s1
InChIKeyJKJRYVBTUVGZHS-XLEXHMCLSA-N
MW326.40 g/mol
LogP2.64
Rot. Bonds5

About 2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile

2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile (PubChem CID 118672740) has the molecular formula C14H19FN4O2S and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile
PubChem CID118672740
Molecular FormulaC14H19FN4O2S
Molecular Weight326.40 g/mol
Exact Mass326.12
IUPAC Name2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile
SMILESC/N=S(/C[C@](C)(N)c1cc([N+](=O)[O-])ccc1F)C(C)(C)C#N
InChIInChI=1S/C14H19FN4O2S/c1-13(2,8-16)22(18-4)9-14(3,17)11-7-10(19(20)21)5-6-12(11)15/h5-7H,9,17H2,1-4H3/t14-,22?/m0/s1
InChIKeyJKJRYVBTUVGZHS-XLEXHMCLSA-N
XLogP2.64
TPSA105.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile 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

2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile
CID 83412636
2-[(3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)butoxy]-2-methylpropanenitrile
CID 90047152
4-[2-amino-2-(2-fluoro-5-nitrophenyl)propyl]sulfonyl-1-methylpiperidine-4-carbonitrile
CID 118662114
1-fluoro-4-nitro-2-(trichloromethyl)benzene
CID 23325896
ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate
CID 58304253
(R)-N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 67234510
[[(2R)-1-(2-aminobutan-2-ylsulfonyl)-2-(2-fluoro-5-nitrophenyl)propan-2-yl]amino]-tert-butyl-oxidosulfanium
CID 173482382
(3R)-3-amino-3-(2-fluoro-5-methylphenyl)butanenitrile
CID 130695934
methyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate
CID 67234927
(3S)-3-(2-fluoro-5-nitrophenyl)-3-isothiocyanatopentan-1-ol
CID 86651933
2-tert-butyl-1-methylsulfanyl-4-nitrobenzene
CID 171976395
(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241616

Frequently Asked Questions

What is the IUPAC name of 2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile?
The IUPAC name of 2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile (CID 118672740) is 2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile is C/N=S(/C[C@](C)(N)c1cc([N+](=O)[O-])ccc1F)C(C)(C)C#N.
What is the InChIKey of 2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile?
The InChIKey is JKJRYVBTUVGZHS-XLEXHMCLSA-N. The full InChI is InChI=1S/C14H19FN4O2S/c1-13(2,8-16)22(18-4)9-14(3,17)11-7-10(19(20)21)5-6-12(11)15/h5-7H,9,17H2,1-4H3/t14-,22?/m0/s1.
What are the key properties of 2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile?
2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile has a molecular weight of 326.40 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile is sourced from PubChem (CID 118672740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).