(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluoro-4-methoxyphenyl)-2-methylpentane-2-sulfinamide

C19H34FNO3SSi — CID 140875586

IUPAC(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluoro-4-methoxyphenyl)-2-methylpentane-2-sulfinamide
SMILESCOc1ccc([C@@H](CO[Si](C)(C)C(C)(C)C)CC(C)(C)S(N)=O)cc1F
InChIInChI=1S/C19H34FNO3SSi/c1-18(2,3)26(7,8)24-13-15(12-19(4,5)25(21)22)14-9-10-17(23-6)16(20)11-14/h9-11,15H,12-13,21H2,1-8H3/t15-,25?/m1/s1
InChIKeySUTZROJEFPKFBA-FXBVVIMESA-N
MW403.64 g/mol
LogP4.73
Rot. Bonds8

About (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluoro-4-methoxyphenyl)-2-methylpentane-2-sulfinamide

(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluoro-4-methoxyphenyl)-2-methylpentane-2-sulfinamide (PubChem CID 140875586) has the molecular formula C19H34FNO3SSi and a molecular weight of 403.64 g/mol. Its IUPAC name is (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluoro-4-methoxyphenyl)-2-methylpentane-2-sulfinamide.

Molecular Properties

Compound Name(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluoro-4-methoxyphenyl)-2-methylpentane-2-sulfinamide
PubChem CID140875586
Molecular FormulaC19H34FNO3SSi
Molecular Weight403.64 g/mol
Exact Mass403.20
IUPAC Name(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluoro-4-methoxyphenyl)-2-methylpentane-2-sulfinamide
SMILESCOc1ccc([C@@H](CO[Si](C)(C)C(C)(C)C)CC(C)(C)S(N)=O)cc1F
InChIInChI=1S/C19H34FNO3SSi/c1-18(2,3)26(7,8)24-13-15(12-19(4,5)25(21)22)14-9-10-17(23-6)16(20)11-14/h9-11,15H,12-13,21H2,1-8H3/t15-,25?/m1/s1
InChIKeySUTZROJEFPKFBA-FXBVVIMESA-N
XLogP4.73
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.64
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(3-fluoro-4-methoxyphenyl)-2-methylhexane-2-sulfinamide
CID 140635325
1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropan-1-amine
CID 43474173
(1R)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171246839
methyl 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetate
CID 66885295
N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 67033403
2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)ethanamine
CID 146156914
1-(3-fluoro-4-methoxyphenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 79053803
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 13079645
2-N,2-N-diethyl-1-(3-fluoro-4-methoxyphenyl)-2-methylpropane-1,2-diamine
CID 79052974
2-(3,3-dimethylbutoxy)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 107523803
5-amino-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpentanamide
CID 62934355
2-fluoro-1-methoxy-4-(4,4,4-trifluorobutan-2-yl)benzene
CID 174252314

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluoro-4-methoxyphenyl)-2-methylpentane-2-sulfinamide?
The IUPAC name of (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluoro-4-methoxyphenyl)-2-methylpentane-2-sulfinamide (CID 140875586) is (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluoro-4-methoxyphenyl)-2-methylpentane-2-sulfinamide.
What is the SMILES notation for (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluoro-4-methoxyphenyl)-2-methylpentane-2-sulfinamide?
The canonical SMILES for (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluoro-4-methoxyphenyl)-2-methylpentane-2-sulfinamide is COc1ccc([C@@H](CO[Si](C)(C)C(C)(C)C)CC(C)(C)S(N)=O)cc1F.
What is the InChIKey of (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluoro-4-methoxyphenyl)-2-methylpentane-2-sulfinamide?
The InChIKey is SUTZROJEFPKFBA-FXBVVIMESA-N. The full InChI is InChI=1S/C19H34FNO3SSi/c1-18(2,3)26(7,8)24-13-15(12-19(4,5)25(21)22)14-9-10-17(23-6)16(20)11-14/h9-11,15H,12-13,21H2,1-8H3/t15-,25?/m1/s1.
What are the key properties of (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluoro-4-methoxyphenyl)-2-methylpentane-2-sulfinamide?
(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluoro-4-methoxyphenyl)-2-methylpentane-2-sulfinamide has a molecular weight of 403.64 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluoro-4-methoxyphenyl)-2-methylpentane-2-sulfinamide is sourced from PubChem (CID 140875586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).