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

C18H31ClFNO2SSi — CID 168795442

IUPAC(S)-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@H](CO[Si](C)(C)C(C)(C)C)c1cc(F)cc(Cl)c1
InChIInChI=1S/C18H31ClFNO2SSi/c1-17(2,3)24(22)21-16(12-23-25(7,8)18(4,5)6)13-9-14(19)11-15(20)10-13/h9-11,16,21H,12H2,1-8H3/t16-,24+/m1/s1
InChIKeyUBPHILAEWWMMPI-GYCJOSAFSA-N
MW408.06 g/mol
LogP5.59
Rot. Bonds6

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

(S)-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 168795442) has the molecular formula C18H31ClFNO2SSi and a molecular weight of 408.06 g/mol. Its IUPAC name is (S)-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID168795442
Molecular FormulaC18H31ClFNO2SSi
Molecular Weight408.06 g/mol
Exact Mass407.15
IUPAC Name(S)-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@H](CO[Si](C)(C)C(C)(C)C)c1cc(F)cc(Cl)c1
InChIInChI=1S/C18H31ClFNO2SSi/c1-17(2,3)24(22)21-16(12-23-25(7,8)18(4,5)6)13-9-14(19)11-15(20)10-13/h9-11,16,21H,12H2,1-8H3/t16-,24+/m1/s1
InChIKeyUBPHILAEWWMMPI-GYCJOSAFSA-N
XLogP5.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.06
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (S)-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (CID 168795442) is (S)-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@H](CO[Si](C)(C)C(C)(C)C)c1cc(F)cc(Cl)c1.
What is the InChIKey of (S)-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is UBPHILAEWWMMPI-GYCJOSAFSA-N. The full InChI is InChI=1S/C18H31ClFNO2SSi/c1-17(2,3)24(22)21-16(12-23-25(7,8)18(4,5)6)13-9-14(19)11-15(20)10-13/h9-11,16,21H,12H2,1-8H3/t16-,24+/m1/s1.
What are the key properties of (S)-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 408.06 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-5-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 168795442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).