(S)-N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide

C20H35ClFNO3SSi — CID 67305153

IUPAC(S)-N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@@H](Cc1cc(F)cc(Cl)c1)[C@@H](CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H35ClFNO3SSi/c1-19(2,3)27(25)23-17(11-14-9-15(21)12-16(22)10-14)18(13-24)26-28(7,8)20(4,5)6/h9-10,12,17-18,23-24H,11,13H2,1-8H3/t17-,18+,27-/m0/s1
InChIKeyFAVAMMZHADGAHL-WNGDZKDKSA-N
MW452.11 g/mol
LogP4.82
Rot. Bonds8

About (S)-N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide

(S)-N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 67305153) has the molecular formula C20H35ClFNO3SSi and a molecular weight of 452.11 g/mol. Its IUPAC name is (S)-N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID67305153
Molecular FormulaC20H35ClFNO3SSi
Molecular Weight452.11 g/mol
Exact Mass451.18
IUPAC Name(S)-N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@@H](Cc1cc(F)cc(Cl)c1)[C@@H](CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H35ClFNO3SSi/c1-19(2,3)27(25)23-17(11-14-9-15(21)12-16(22)10-14)18(13-24)26-28(7,8)20(4,5)6/h9-10,12,17-18,23-24H,11,13H2,1-8H3/t17-,18+,27-/m0/s1
InChIKeyFAVAMMZHADGAHL-WNGDZKDKSA-N
XLogP4.82
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.11
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide (CID 67305153) is (S)-N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@@H](Cc1cc(F)cc(Cl)c1)[C@@H](CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (S)-N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is FAVAMMZHADGAHL-WNGDZKDKSA-N. The full InChI is InChI=1S/C20H35ClFNO3SSi/c1-19(2,3)27(25)23-17(11-14-9-15(21)12-16(22)10-14)18(13-24)26-28(7,8)20(4,5)6/h9-10,12,17-18,23-24H,11,13H2,1-8H3/t17-,18+,27-/m0/s1.
What are the key properties of (S)-N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
(S)-N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 452.11 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 67305153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).