N-[(2R,3R)-4-(cyanomethoxy)-3-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide

C16H22F2N2O2S — CID 67467172

IUPACN-[(2R,3R)-4-(cyanomethoxy)-3-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@](C)(c1ccccc1F)[C@@H](F)COCC#N
InChIInChI=1S/C16H22F2N2O2S/c1-15(2,3)23(21)20-16(4,14(18)11-22-10-9-19)12-7-5-6-8-13(12)17/h5-8,14,20H,10-11H2,1-4H3/t14-,16+,23?/m0/s1
InChIKeyAWUBIFIFWHWOTB-NAKXTBRASA-N
MW344.43 g/mol
LogP2.97
Rot. Bonds7

About N-[(2R,3R)-4-(cyanomethoxy)-3-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide

N-[(2R,3R)-4-(cyanomethoxy)-3-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 67467172) has the molecular formula C16H22F2N2O2S and a molecular weight of 344.43 g/mol. Its IUPAC name is N-[(2R,3R)-4-(cyanomethoxy)-3-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2R,3R)-4-(cyanomethoxy)-3-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID67467172
Molecular FormulaC16H22F2N2O2S
Molecular Weight344.43 g/mol
Exact Mass344.14
IUPAC NameN-[(2R,3R)-4-(cyanomethoxy)-3-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@](C)(c1ccccc1F)[C@@H](F)COCC#N
InChIInChI=1S/C16H22F2N2O2S/c1-15(2,3)23(21)20-16(4,14(18)11-22-10-9-19)12-7-5-6-8-13(12)17/h5-8,14,20H,10-11H2,1-4H3/t14-,16+,23?/m0/s1
InChIKeyAWUBIFIFWHWOTB-NAKXTBRASA-N
XLogP2.97
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-4-(cyanomethoxy)-3-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2R,3R)-4-(cyanomethoxy)-3-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide (CID 67467172) is N-[(2R,3R)-4-(cyanomethoxy)-3-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2R,3R)-4-(cyanomethoxy)-3-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2R,3R)-4-(cyanomethoxy)-3-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@](C)(c1ccccc1F)[C@@H](F)COCC#N.
What is the InChIKey of N-[(2R,3R)-4-(cyanomethoxy)-3-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is AWUBIFIFWHWOTB-NAKXTBRASA-N. The full InChI is InChI=1S/C16H22F2N2O2S/c1-15(2,3)23(21)20-16(4,14(18)11-22-10-9-19)12-7-5-6-8-13(12)17/h5-8,14,20H,10-11H2,1-4H3/t14-,16+,23?/m0/s1.
What are the key properties of N-[(2R,3R)-4-(cyanomethoxy)-3-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2R,3R)-4-(cyanomethoxy)-3-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 344.43 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-4-(cyanomethoxy)-3-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 67467172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).