3-(3,4-dihydroxyphenyl)-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanamide

C19H22FNO6S — CID 123233229

IUPAC3-(3,4-dihydroxyphenyl)-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanamide
SMILESCS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)CCc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C19H22FNO6S/c1-28(26,27)14-6-4-13(5-7-14)19(25)15(11-20)21-18(24)9-3-12-2-8-16(22)17(23)10-12/h2,4-8,10,15,19,22-23,25H,3,9,11H2,1H3,(H,21,24)
InChIKeyXWDGSKMQENQYAE-UHFFFAOYSA-N
MW411.45 g/mol
LogP1.62
Rot. Bonds8

About 3-(3,4-dihydroxyphenyl)-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanamide

3-(3,4-dihydroxyphenyl)-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanamide (PubChem CID 123233229) has the molecular formula C19H22FNO6S and a molecular weight of 411.45 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanamide.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanamide
PubChem CID123233229
Molecular FormulaC19H22FNO6S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC Name3-(3,4-dihydroxyphenyl)-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanamide
SMILESCS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)CCc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C19H22FNO6S/c1-28(26,27)14-6-4-13(5-7-14)19(25)15(11-20)21-18(24)9-3-12-2-8-16(22)17(23)10-12/h2,4-8,10,15,19,22-23,25H,3,9,11H2,1H3,(H,21,24)
InChIKeyXWDGSKMQENQYAE-UHFFFAOYSA-N
XLogP1.62
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-2-(3-hydroxy-4-pentanoylphenyl)acetamide
CID 123692932
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
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-[hydroxy(dimethyl)silyl]butanamide
CID 123867459
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]-3-hydroxy-4-(hydroxymethyl)benzamide
CID 123188805
3-(4-fluorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 18096269
3-(3,4-dihydroxyphenyl)-N-methylpropanamide
CID 15132211
3-(4-methoxy-3-methylphenyl)-N-[1-(4-methylsulfonylphenyl)propyl]propanamide
CID 133158339
(2S)-2-fluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-sulfamoylphenyl)propan-2-yl]propanamide
CID 25155085
N-[(4-methylsulfonylphenyl)methyl]-3-(4-propan-2-ylphenyl)propanamide
CID 60511799

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanamide?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanamide (CID 123233229) is 3-(3,4-dihydroxyphenyl)-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanamide.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanamide?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanamide is CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)CCc2ccc(O)c(O)c2)cc1.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanamide?
The InChIKey is XWDGSKMQENQYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO6S/c1-28(26,27)14-6-4-13(5-7-14)19(25)15(11-20)21-18(24)9-3-12-2-8-16(22)17(23)10-12/h2,4-8,10,15,19,22-23,25H,3,9,11H2,1H3,(H,21,24).
What are the key properties of 3-(3,4-dihydroxyphenyl)-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanamide?
3-(3,4-dihydroxyphenyl)-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanamide has a molecular weight of 411.45 g/mol, XLogP of 1.62, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanamide is sourced from PubChem (CID 123233229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).