N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-[hydroxy(dimethyl)silyl]butanamide

C16H26FNO5SSi — CID 123867459

IUPACN-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-[hydroxy(dimethyl)silyl]butanamide
SMILESC[Si](C)(O)CCCC(=O)NC(CF)C(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H26FNO5SSi/c1-24(21,22)13-8-6-12(7-9-13)16(20)14(11-17)18-15(19)5-4-10-25(2,3)23/h6-9,14,16,20,23H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeyJNDXJCADPDKLIQ-UHFFFAOYSA-N
MW391.54 g/mol
LogP1.56
Rot. Bonds9

About N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-[hydroxy(dimethyl)silyl]butanamide

N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-[hydroxy(dimethyl)silyl]butanamide (PubChem CID 123867459) has the molecular formula C16H26FNO5SSi and a molecular weight of 391.54 g/mol. Its IUPAC name is N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-[hydroxy(dimethyl)silyl]butanamide.

Molecular Properties

Compound NameN-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-[hydroxy(dimethyl)silyl]butanamide
PubChem CID123867459
Molecular FormulaC16H26FNO5SSi
Molecular Weight391.54 g/mol
Exact Mass391.13
IUPAC NameN-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-[hydroxy(dimethyl)silyl]butanamide
SMILESC[Si](C)(O)CCCC(=O)NC(CF)C(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H26FNO5SSi/c1-24(21,22)13-8-6-12(7-9-13)16(20)14(11-17)18-15(19)5-4-10-25(2,3)23/h6-9,14,16,20,23H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeyJNDXJCADPDKLIQ-UHFFFAOYSA-N
XLogP1.56
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
CID 14597706
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-propan-2-yloxypropanamide
CID 19857342
[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid
CID 175773285
3-(3,4-dihydroxyphenyl)-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanamide
CID 123233229
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanethioamide
CID 19422981
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-2-(3-hydroxy-4-pentanoylphenyl)acetamide
CID 123692932
(2S)-2-amino-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 69143338
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-hydroxy-4-(hydroxymethyl)benzamide
CID 123188805
(1R,2S)-3-fluoro-2-methyl-1-(4-methylsulfonylphenyl)propan-1-ol
CID 59667462
(3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid
CID 171777382
(2S)-2-fluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-sulfamoylphenyl)propan-2-yl]propanamide
CID 25155085
amino-(4-methylsulfonylphenyl)methanol
CID 116939660

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-[hydroxy(dimethyl)silyl]butanamide?
The IUPAC name of N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-[hydroxy(dimethyl)silyl]butanamide (CID 123867459) is N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-[hydroxy(dimethyl)silyl]butanamide.
What is the SMILES notation for N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-[hydroxy(dimethyl)silyl]butanamide?
The canonical SMILES for N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-[hydroxy(dimethyl)silyl]butanamide is C[Si](C)(O)CCCC(=O)NC(CF)C(O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-[hydroxy(dimethyl)silyl]butanamide?
The InChIKey is JNDXJCADPDKLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FNO5SSi/c1-24(21,22)13-8-6-12(7-9-13)16(20)14(11-17)18-15(19)5-4-10-25(2,3)23/h6-9,14,16,20,23H,4-5,10-11H2,1-3H3,(H,18,19).
What are the key properties of N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-[hydroxy(dimethyl)silyl]butanamide?
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-[hydroxy(dimethyl)silyl]butanamide has a molecular weight of 391.54 g/mol, XLogP of 1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-[hydroxy(dimethyl)silyl]butanamide is sourced from PubChem (CID 123867459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).