(S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfinamide

C18H30F3NO2SSi — CID 10787680

IUPAC(S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfinamide
SMILESCC(C)[C@H](CO[Si](C)(C)C(C)(C)C)N[S@@](=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H30F3NO2SSi/c1-13(2)16(12-24-26(6,7)17(3,4)5)22-25(23)15-10-8-14(9-11-15)18(19,20)21/h8-11,13,16,22H,12H2,1-7H3/t16-,25-/m0/s1
InChIKeyFKNRAJWVEMXXPL-LMKMVOKYSA-N
MW409.59 g/mol
LogP5.36
Rot. Bonds7

About (S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfinamide

(S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfinamide (PubChem CID 10787680) has the molecular formula C18H30F3NO2SSi and a molecular weight of 409.59 g/mol. Its IUPAC name is (S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfinamide.

Molecular Properties

Compound Name(S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfinamide
PubChem CID10787680
Molecular FormulaC18H30F3NO2SSi
Molecular Weight409.59 g/mol
Exact Mass409.17
IUPAC Name(S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfinamide
SMILESCC(C)[C@H](CO[Si](C)(C)C(C)(C)C)N[S@@](=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H30F3NO2SSi/c1-13(2)16(12-24-26(6,7)17(3,4)5)22-25(23)15-10-8-14(9-11-15)18(19,20)21/h8-11,13,16,22H,12H2,1-7H3/t16-,25-/m0/s1
InChIKeyFKNRAJWVEMXXPL-LMKMVOKYSA-N
XLogP5.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.59
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 25263446
4-methyl-N-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]benzenesulfonamide
CID 10534456
N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 24765545
4-propyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
CID 24765549
4-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
CID 24765550
4-methyl-N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 57724044
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,4-bis(fluoromethyl)benzenesulfonamide
CID 91267901
N-(4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 91518710
N-[1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4-methylbenzenesulfonamide
CID 45142384
N-[1-hydroxy-3-(trimethylsilylmethyl)but-3-en-2-yl]-4-methylbenzenesulfonamide
CID 101359717
N-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylbenzenesulfonamide
CID 102032128
4-methyl-N-(2-tributylsilyloxyethyl)benzenesulfonamide
CID 134875478

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfinamide?
The IUPAC name of (S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfinamide (CID 10787680) is (S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfinamide.
What is the SMILES notation for (S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfinamide?
The canonical SMILES for (S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfinamide is CC(C)[C@H](CO[Si](C)(C)C(C)(C)C)N[S@@](=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfinamide?
The InChIKey is FKNRAJWVEMXXPL-LMKMVOKYSA-N. The full InChI is InChI=1S/C18H30F3NO2SSi/c1-13(2)16(12-24-26(6,7)17(3,4)5)22-25(23)15-10-8-14(9-11-15)18(19,20)21/h8-11,13,16,22H,12H2,1-7H3/t16-,25-/m0/s1.
What are the key properties of (S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfinamide?
(S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfinamide has a molecular weight of 409.59 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfinamide is sourced from PubChem (CID 10787680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).