(R)-N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide

C14H19F3N2O4S — CID 67234510

IUPAC(R)-N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@](C)(c1cc([N+](=O)[O-])ccc1F)C(F)(F)CO
InChIInChI=1S/C14H19F3N2O4S/c1-12(2,3)24(23)18-13(4,14(16,17)8-20)10-7-9(19(21)22)5-6-11(10)15/h5-7,18,20H,8H2,1-4H3/t13-,24-/m1/s1
InChIKeyQWEZABGDWYBNJE-YEBMWUKDSA-N
MW368.38 g/mol
LogP2.63
Rot. Bonds6

About (R)-N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 67234510) has the molecular formula C14H19F3N2O4S and a molecular weight of 368.38 g/mol. Its IUPAC name is (R)-N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID67234510
Molecular FormulaC14H19F3N2O4S
Molecular Weight368.38 g/mol
Exact Mass368.10
IUPAC Name(R)-N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@](C)(c1cc([N+](=O)[O-])ccc1F)C(F)(F)CO
InChIInChI=1S/C14H19F3N2O4S/c1-12(2,3)24(23)18-13(4,14(16,17)8-20)10-7-9(19(21)22)5-6-11(10)15/h5-7,18,20H,8H2,1-4H3/t13-,24-/m1/s1
InChIKeyQWEZABGDWYBNJE-YEBMWUKDSA-N
XLogP2.63
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate
CID 58304253
2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile
CID 83412636
1-fluoro-4-nitro-2-(trichloromethyl)benzene
CID 23325896
(3R)-3-(5-bromo-2-fluorophenyl)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-methylbutan-1-ol
CID 58563006
2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile
CID 118672740
(R)-N-[1-(2-fluoro-5-nitrophenyl)propylidene]-2-methylpropane-2-sulfinamide
CID 123291135
(R)-N-[(2S)-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 123856021
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060
(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241616
(NE,S)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 59250642
methyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate
CID 67234927
2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide
CID 115362999

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide (CID 67234510) is (R)-N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@](C)(c1cc([N+](=O)[O-])ccc1F)C(F)(F)CO.
What is the InChIKey of (R)-N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is QWEZABGDWYBNJE-YEBMWUKDSA-N. The full InChI is InChI=1S/C14H19F3N2O4S/c1-12(2,3)24(23)18-13(4,14(16,17)8-20)10-7-9(19(21)22)5-6-11(10)15/h5-7,18,20H,8H2,1-4H3/t13-,24-/m1/s1.
What are the key properties of (R)-N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 368.38 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 67234510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).