(S)-N-[(3R)-2,2-difluoro-3-(2-fluorophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide

C15H22F3NO2S — CID 71261568

IUPAC(S)-N-[(3R)-2,2-difluoro-3-(2-fluorophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC[C@@](N[S@@](=O)C(C)(C)C)(c1ccccc1F)C(F)(F)CO
InChIInChI=1S/C15H22F3NO2S/c1-5-14(15(17,18)10-20,19-22(21)13(2,3)4)11-8-6-7-9-12(11)16/h6-9,19-20H,5,10H2,1-4H3/t14-,22+/m1/s1
InChIKeyLMTDBAASZUPANB-PEBXRYMYSA-N
MW337.41 g/mol
LogP3.11
Rot. Bonds6

About (S)-N-[(3R)-2,2-difluoro-3-(2-fluorophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide

(S)-N-[(3R)-2,2-difluoro-3-(2-fluorophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 71261568) has the molecular formula C15H22F3NO2S and a molecular weight of 337.41 g/mol. Its IUPAC name is (S)-N-[(3R)-2,2-difluoro-3-(2-fluorophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(3R)-2,2-difluoro-3-(2-fluorophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID71261568
Molecular FormulaC15H22F3NO2S
Molecular Weight337.41 g/mol
Exact Mass337.13
IUPAC Name(S)-N-[(3R)-2,2-difluoro-3-(2-fluorophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC[C@@](N[S@@](=O)C(C)(C)C)(c1ccccc1F)C(F)(F)CO
InChIInChI=1S/C15H22F3NO2S/c1-5-14(15(17,18)10-20,19-22(21)13(2,3)4)11-8-6-7-9-12(11)16/h6-9,19-20H,5,10H2,1-4H3/t14-,22+/m1/s1
InChIKeyLMTDBAASZUPANB-PEBXRYMYSA-N
XLogP3.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(3R)-2,2-difluoro-3-(2-fluorophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(3R)-2,2-difluoro-3-(2-fluorophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide (CID 71261568) is (S)-N-[(3R)-2,2-difluoro-3-(2-fluorophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(3R)-2,2-difluoro-3-(2-fluorophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(3R)-2,2-difluoro-3-(2-fluorophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide is CC[C@@](N[S@@](=O)C(C)(C)C)(c1ccccc1F)C(F)(F)CO.
What is the InChIKey of (S)-N-[(3R)-2,2-difluoro-3-(2-fluorophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is LMTDBAASZUPANB-PEBXRYMYSA-N. The full InChI is InChI=1S/C15H22F3NO2S/c1-5-14(15(17,18)10-20,19-22(21)13(2,3)4)11-8-6-7-9-12(11)16/h6-9,19-20H,5,10H2,1-4H3/t14-,22+/m1/s1.
What are the key properties of (S)-N-[(3R)-2,2-difluoro-3-(2-fluorophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide?
(S)-N-[(3R)-2,2-difluoro-3-(2-fluorophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 337.41 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(3R)-2,2-difluoro-3-(2-fluorophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 71261568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).