(R)-N-[1-[3-(1,1-difluoro-2,3-dihydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide

C16H24F3NO3S — CID 164579604

IUPAC(R)-N-[1-[3-(1,1-difluoro-2,3-dihydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(N[S@](=O)C(C)(C)C)c1cccc(C(F)(F)C(C)(O)CO)c1F
InChIInChI=1S/C16H24F3NO3S/c1-10(20-24(23)14(2,3)4)11-7-6-8-12(13(11)17)16(18,19)15(5,22)9-21/h6-8,10,20-22H,9H2,1-5H3/t10?,15?,24-/m1/s1
InChIKeyRBXVWJDZDDIKQD-JGITUDPWSA-N
MW367.43 g/mol
LogP2.77
Rot. Bonds6

About (R)-N-[1-[3-(1,1-difluoro-2,3-dihydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide

(R)-N-[1-[3-(1,1-difluoro-2,3-dihydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 164579604) has the molecular formula C16H24F3NO3S and a molecular weight of 367.43 g/mol. Its IUPAC name is (R)-N-[1-[3-(1,1-difluoro-2,3-dihydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[1-[3-(1,1-difluoro-2,3-dihydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID164579604
Molecular FormulaC16H24F3NO3S
Molecular Weight367.43 g/mol
Exact Mass367.14
IUPAC Name(R)-N-[1-[3-(1,1-difluoro-2,3-dihydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(N[S@](=O)C(C)(C)C)c1cccc(C(F)(F)C(C)(O)CO)c1F
InChIInChI=1S/C16H24F3NO3S/c1-10(20-24(23)14(2,3)4)11-7-6-8-12(13(11)17)16(18,19)15(5,22)9-21/h6-8,10,20-22H,9H2,1-5H3/t10?,15?,24-/m1/s1
InChIKeyRBXVWJDZDDIKQD-JGITUDPWSA-N
XLogP2.77
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 162452444
N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 170428484
(R)-N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide;ethyl 2-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate
CID 158569969
(R)-N-[1-(2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 172536184
tert-butyl 3-[[3-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 169313634
N-[(1S)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 170902519
(8R)-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]amino]-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one
CID 175813141
(R)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 161099398
N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide
CID 172524574
N-[(1S)-1-(2,5-difluoro-4-propan-2-ylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 130273068
(R)-N-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 162452443
(2R)-3-(3-ethanimidoyl-2-fluorophenyl)-3,3-difluoro-2-methylpropane-1,2-diol
CID 156547570

Frequently Asked Questions

What is the IUPAC name of (R)-N-[1-[3-(1,1-difluoro-2,3-dihydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[1-[3-(1,1-difluoro-2,3-dihydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide (CID 164579604) is (R)-N-[1-[3-(1,1-difluoro-2,3-dihydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[1-[3-(1,1-difluoro-2,3-dihydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[1-[3-(1,1-difluoro-2,3-dihydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide is CC(N[S@](=O)C(C)(C)C)c1cccc(C(F)(F)C(C)(O)CO)c1F.
What is the InChIKey of (R)-N-[1-[3-(1,1-difluoro-2,3-dihydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is RBXVWJDZDDIKQD-JGITUDPWSA-N. The full InChI is InChI=1S/C16H24F3NO3S/c1-10(20-24(23)14(2,3)4)11-7-6-8-12(13(11)17)16(18,19)15(5,22)9-21/h6-8,10,20-22H,9H2,1-5H3/t10?,15?,24-/m1/s1.
What are the key properties of (R)-N-[1-[3-(1,1-difluoro-2,3-dihydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[1-[3-(1,1-difluoro-2,3-dihydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 367.43 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[1-[3-(1,1-difluoro-2,3-dihydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 164579604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).