3-[3-(3-fluoro-4-methoxyphenyl)-4-(2-sulfamoylphenyl)thiophen-2-yl]-N-hydroxy-N-methylpropanamide

C21H21FN2O5S2 — CID 22505322

IUPAC3-[3-(3-fluoro-4-methoxyphenyl)-4-(2-sulfamoylphenyl)thiophen-2-yl]-N-hydroxy-N-methylpropanamide
SMILESCOc1ccc(-c2c(-c3ccccc3S(N)(=O)=O)csc2CCC(=O)N(C)O)cc1F
InChIInChI=1S/C21H21FN2O5S2/c1-24(26)20(25)10-9-18-21(13-7-8-17(29-2)16(22)11-13)15(12-30-18)14-5-3-4-6-19(14)31(23,27)28/h3-8,11-12,26H,9-10H2,1-2H3,(H2,23,27,28)
InChIKeyRJKDFKJKDVARPL-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.66
Rot. Bonds7

About 3-[3-(3-fluoro-4-methoxyphenyl)-4-(2-sulfamoylphenyl)thiophen-2-yl]-N-hydroxy-N-methylpropanamide

3-[3-(3-fluoro-4-methoxyphenyl)-4-(2-sulfamoylphenyl)thiophen-2-yl]-N-hydroxy-N-methylpropanamide (PubChem CID 22505322) has the molecular formula C21H21FN2O5S2 and a molecular weight of 464.54 g/mol. Its IUPAC name is 3-[3-(3-fluoro-4-methoxyphenyl)-4-(2-sulfamoylphenyl)thiophen-2-yl]-N-hydroxy-N-methylpropanamide.

Molecular Properties

Compound Name3-[3-(3-fluoro-4-methoxyphenyl)-4-(2-sulfamoylphenyl)thiophen-2-yl]-N-hydroxy-N-methylpropanamide
PubChem CID22505322
Molecular FormulaC21H21FN2O5S2
Molecular Weight464.54 g/mol
Exact Mass464.09
IUPAC Name3-[3-(3-fluoro-4-methoxyphenyl)-4-(2-sulfamoylphenyl)thiophen-2-yl]-N-hydroxy-N-methylpropanamide
SMILESCOc1ccc(-c2c(-c3ccccc3S(N)(=O)=O)csc2CCC(=O)N(C)O)cc1F
InChIInChI=1S/C21H21FN2O5S2/c1-24(26)20(25)10-9-18-21(13-7-8-17(29-2)16(22)11-13)15(12-30-18)14-5-3-4-6-19(14)31(23,27)28/h3-8,11-12,26H,9-10H2,1-2H3,(H2,23,27,28)
InChIKeyRJKDFKJKDVARPL-UHFFFAOYSA-N
XLogP3.66
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluoro-4-methoxyphenyl)-4-(2-sulfamoylphenyl)thiophen-2-yl]-N-hydroxy-N-methylpropanamide?
The IUPAC name of 3-[3-(3-fluoro-4-methoxyphenyl)-4-(2-sulfamoylphenyl)thiophen-2-yl]-N-hydroxy-N-methylpropanamide (CID 22505322) is 3-[3-(3-fluoro-4-methoxyphenyl)-4-(2-sulfamoylphenyl)thiophen-2-yl]-N-hydroxy-N-methylpropanamide.
What is the SMILES notation for 3-[3-(3-fluoro-4-methoxyphenyl)-4-(2-sulfamoylphenyl)thiophen-2-yl]-N-hydroxy-N-methylpropanamide?
The canonical SMILES for 3-[3-(3-fluoro-4-methoxyphenyl)-4-(2-sulfamoylphenyl)thiophen-2-yl]-N-hydroxy-N-methylpropanamide is COc1ccc(-c2c(-c3ccccc3S(N)(=O)=O)csc2CCC(=O)N(C)O)cc1F.
What is the InChIKey of 3-[3-(3-fluoro-4-methoxyphenyl)-4-(2-sulfamoylphenyl)thiophen-2-yl]-N-hydroxy-N-methylpropanamide?
The InChIKey is RJKDFKJKDVARPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5S2/c1-24(26)20(25)10-9-18-21(13-7-8-17(29-2)16(22)11-13)15(12-30-18)14-5-3-4-6-19(14)31(23,27)28/h3-8,11-12,26H,9-10H2,1-2H3,(H2,23,27,28).
What are the key properties of 3-[3-(3-fluoro-4-methoxyphenyl)-4-(2-sulfamoylphenyl)thiophen-2-yl]-N-hydroxy-N-methylpropanamide?
3-[3-(3-fluoro-4-methoxyphenyl)-4-(2-sulfamoylphenyl)thiophen-2-yl]-N-hydroxy-N-methylpropanamide has a molecular weight of 464.54 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluoro-4-methoxyphenyl)-4-(2-sulfamoylphenyl)thiophen-2-yl]-N-hydroxy-N-methylpropanamide is sourced from PubChem (CID 22505322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).