[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate

C17H17FN2O6S — CID 8985601

IUPAC[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)O[C@@H](C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C17H17FN2O6S/c1-10(16(21)20-12-5-3-4-11(18)8-12)26-17(22)14-9-13(27(19,23)24)6-7-15(14)25-2/h3-10H,1-2H3,(H,20,21)(H2,19,23,24)/t10-/m0/s1
InChIKeyQVWTWDYGAWDGKJ-JTQLQIEISA-N
MW396.40 g/mol
LogP1.67
Rot. Bonds6

About [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate

[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate (PubChem CID 8985601) has the molecular formula C17H17FN2O6S and a molecular weight of 396.40 g/mol. Its IUPAC name is [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
PubChem CID8985601
Molecular FormulaC17H17FN2O6S
Molecular Weight396.40 g/mol
Exact Mass396.08
IUPAC Name[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)O[C@@H](C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C17H17FN2O6S/c1-10(16(21)20-12-5-3-4-11(18)8-12)26-17(22)14-9-13(27(19,23)24)6-7-15(14)25-2/h3-10H,1-2H3,(H,20,21)(H2,19,23,24)/t10-/m0/s1
InChIKeyQVWTWDYGAWDGKJ-JTQLQIEISA-N
XLogP1.67
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 55422046
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467980
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942718
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942720
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 55312104
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 16518322
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003015
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 16518323
2-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505644
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942944
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958727
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 8985614

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate (CID 8985601) is [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate is COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@@H](C)C(=O)Nc1cccc(F)c1.
What is the InChIKey of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is QVWTWDYGAWDGKJ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17FN2O6S/c1-10(16(21)20-12-5-3-4-11(18)8-12)26-17(22)14-9-13(27(19,23)24)6-7-15(14)25-2/h3-10H,1-2H3,(H,20,21)(H2,19,23,24)/t10-/m0/s1.
What are the key properties of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 396.40 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 8985601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).