(R)-N-[(2S)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide

C14H21ClFNO2S — CID 90380085

IUPAC(R)-N-[(2S)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@](C)(CCO)c1cccc(Cl)c1F
InChIInChI=1S/C14H21ClFNO2S/c1-13(2,3)20(19)17-14(4,8-9-18)10-6-5-7-11(15)12(10)16/h5-7,17-18H,8-9H2,1-4H3/t14-,20+/m0/s1
InChIKeyPUNIAEZQTUWFIZ-VBKZILBWSA-N
MW321.85 g/mol
LogP3.13
Rot. Bonds5

About (R)-N-[(2S)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(2S)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 90380085) has the molecular formula C14H21ClFNO2S and a molecular weight of 321.85 g/mol. Its IUPAC name is (R)-N-[(2S)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(2S)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID90380085
Molecular FormulaC14H21ClFNO2S
Molecular Weight321.85 g/mol
Exact Mass321.10
IUPAC Name(R)-N-[(2S)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@](C)(CCO)c1cccc(Cl)c1F
InChIInChI=1S/C14H21ClFNO2S/c1-13(2,3)20(19)17-14(4,8-9-18)10-6-5-7-11(15)12(10)16/h5-7,17-18H,8-9H2,1-4H3/t14-,20+/m0/s1
InChIKeyPUNIAEZQTUWFIZ-VBKZILBWSA-N
XLogP3.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-2-methyl-N-[(2S,4R)-5,5,5-trifluoro-2-(2-fluorophenyl)-4-hydroxypentan-2-yl]propane-2-sulfinamide
CID 71663326
(R)-N-[(2S,3S)-1,3-difluoro-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 70847687
(R)-N-[(2S,3R)-1,3-difluoro-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 70847688
(R)-2-methyl-N-[(2S)-1,3,3-trifluoro-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]propane-2-sulfinamide
CID 71112759
(S)-N-[(2R)-3,3-difluoro-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 71261567
(S)-N-[(3R)-2,2-difluoro-3-(2-fluorophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide
CID 71261568
(R)-2-methyl-N-[(2S,4S)-5,5,5-trifluoro-2-(2-fluorophenyl)-4-hydroxypentan-2-yl]propane-2-sulfinamide
CID 71663327
2-methyl-N-[1,3,3-trifluoro-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]propane-2-sulfinamide
CID 78012071
N-[3-fluoro-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 78056402
2-Methyl-propane-2-sulfinic acid [3-(3-chloro-2-fluoro-phenyl)-oxetan-3-yl]-amide
CID 86673868
2-methyl-propane-2-sulfinic acid [(S)-2,2-difluoro-1-fluoromethyl-1-(2-fluoro-phenyl)-3-hydroxy-propyl]-amide
CID 86712809
(R)-N-((2S,4S)-2-(2,3-difluorophenyl)-1,5,5,5-tetrafluoro-4-hydroxypentan-2-yl)-2-methylpropane-2-sulfinamide
CID 86732222

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(2S)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(2S)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide (CID 90380085) is (R)-N-[(2S)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(2S)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(2S)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@](C)(CCO)c1cccc(Cl)c1F.
What is the InChIKey of (R)-N-[(2S)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is PUNIAEZQTUWFIZ-VBKZILBWSA-N. The full InChI is InChI=1S/C14H21ClFNO2S/c1-13(2,3)20(19)17-14(4,8-9-18)10-6-5-7-11(15)12(10)16/h5-7,17-18H,8-9H2,1-4H3/t14-,20+/m0/s1.
What are the key properties of (R)-N-[(2S)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(2S)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 321.85 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(2S)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 90380085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).