(1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxypropane-2-sulfonamide

C15H25BrFNO3SSi — CID 140771365

IUPAC(1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxypropane-2-sulfonamide
SMILESC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c1ccc(Br)cc1F)S(N)(=O)=O
InChIInChI=1S/C15H25BrFNO3SSi/c1-10(22(18,19)20)14(21-23(5,6)15(2,3)4)12-8-7-11(16)9-13(12)17/h7-10,14H,1-6H3,(H2,18,19,20)/t10-,14+/m1/s1
InChIKeyJASHMVZWZMGKTF-YGRLFVJLSA-N
MW426.42 g/mol
LogP4.33
Rot. Bonds5

About (1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxypropane-2-sulfonamide

(1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxypropane-2-sulfonamide (PubChem CID 140771365) has the molecular formula C15H25BrFNO3SSi and a molecular weight of 426.42 g/mol. Its IUPAC name is (1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxypropane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxypropane-2-sulfonamide
PubChem CID140771365
Molecular FormulaC15H25BrFNO3SSi
Molecular Weight426.42 g/mol
Exact Mass425.05
IUPAC Name(1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxypropane-2-sulfonamide
SMILESC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c1ccc(Br)cc1F)S(N)(=O)=O
InChIInChI=1S/C15H25BrFNO3SSi/c1-10(22(18,19)20)14(21-23(5,6)15(2,3)4)12-8-7-11(16)9-13(12)17/h7-10,14H,1-6H3,(H2,18,19,20)/t10-,14+/m1/s1
InChIKeyJASHMVZWZMGKTF-YGRLFVJLSA-N
XLogP4.33
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 54.33
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

[(1S,2R)-1-(4-bromo-2-fluorophenyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propoxy]-tert-butyl-dimethylsilane;[(1S,2S)-1-(4-bromo-2-fluorophenyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propoxy]-tert-butyl-dimethylsilane;[(1R,2R)-1-(4-bromo-2-fluorophenyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propoxy]-tert-butyl-dimethylsilane;[(1R,2S)-1-(4-bromo-2-fluorophenyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propoxy]-tert-butyl-dimethylsilane
CID 161125316
(1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 140771174
4-bromo-2-fluoro-1-propan-2-ylbenzene
CID 21051092
[(5-bromo-2-pyridinyl)-(2,4-difluorophenyl)methoxy]-tert-butyl-dimethylsilane
CID 174313006
[4-(4-bromo-2-fluorophenyl)-3-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpentan-2-yl] carbamate
CID 174687041
(1S)-1-(4-bromo-2-fluorophenyl)-2-methylpropan-1-ol
CID 129371245
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239335
3-(4-bromo-2-fluorophenyl)butan-1-amine
CID 117367048
2-(4-bromo-2-fluorophenyl)propanoic acid
CID 67119220
1-(4-bromo-2-fluorophenyl)-3-methylsulfonylpropan-1-amine
CID 114905996
ethyl 3-(4-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62399012
ethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 70316429

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxypropane-2-sulfonamide?
The IUPAC name of (1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxypropane-2-sulfonamide (CID 140771365) is (1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxypropane-2-sulfonamide.
What is the SMILES notation for (1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxypropane-2-sulfonamide?
The canonical SMILES for (1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxypropane-2-sulfonamide is C[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c1ccc(Br)cc1F)S(N)(=O)=O.
What is the InChIKey of (1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxypropane-2-sulfonamide?
The InChIKey is JASHMVZWZMGKTF-YGRLFVJLSA-N. The full InChI is InChI=1S/C15H25BrFNO3SSi/c1-10(22(18,19)20)14(21-23(5,6)15(2,3)4)12-8-7-11(16)9-13(12)17/h7-10,14H,1-6H3,(H2,18,19,20)/t10-,14+/m1/s1.
What are the key properties of (1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxypropane-2-sulfonamide?
(1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxypropane-2-sulfonamide has a molecular weight of 426.42 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-(4-bromo-2-fluorophenyl)-1-[tert-butyl(dimethyl)silyl]oxypropane-2-sulfonamide is sourced from PubChem (CID 140771365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).