(R)-N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide

C18H31ClFNO2SSi — CID 135006989

IUPAC(R)-N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H31ClFNO2SSi/c1-17(2,3)24(22)21-16(12-23-25(7,8)18(4,5)6)13-9-10-15(20)14(19)11-13/h9-11,16,21H,12H2,1-8H3/t16-,24+/m0/s1
InChIKeyIVXQUWUYFROEGF-UPCLLVRISA-N
MW408.06 g/mol
LogP5.59
Rot. Bonds6

About (R)-N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 135006989) has the molecular formula C18H31ClFNO2SSi and a molecular weight of 408.06 g/mol. Its IUPAC name is (R)-N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID135006989
Molecular FormulaC18H31ClFNO2SSi
Molecular Weight408.06 g/mol
Exact Mass407.15
IUPAC Name(R)-N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H31ClFNO2SSi/c1-17(2,3)24(22)21-16(12-23-25(7,8)18(4,5)6)13-9-10-15(20)14(19)11-13/h9-11,16,21H,12H2,1-8H3/t16-,24+/m0/s1
InChIKeyIVXQUWUYFROEGF-UPCLLVRISA-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'}

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (CID 135006989) is (R)-N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)c1ccc(F)c(Cl)c1.
What is the InChIKey of (R)-N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is IVXQUWUYFROEGF-UPCLLVRISA-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)13-9-10-15(20)14(19)11-13/h9-11,16,21H,12H2,1-8H3/t16-,24+/m0/s1.
What are the key properties of (R)-N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-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 (R)-N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 135006989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).