[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate

C16H13F3N2O5S — CID 8942944

IUPAC[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
SMILESC[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1F)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H13F3N2O5S/c1-8(15(22)21-9-2-4-13(18)14(19)6-9)26-16(23)11-7-10(27(20,24)25)3-5-12(11)17/h2-8H,1H3,(H,21,22)(H2,20,24,25)/t8-/m0/s1
InChIKeyCFPHBDLJGFIKSQ-QMMMGPOBSA-N
MW402.35 g/mol
LogP1.94
Rot. Bonds5

About [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate

[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate (PubChem CID 8942944) has the molecular formula C16H13F3N2O5S and a molecular weight of 402.35 g/mol. Its IUPAC name is [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
PubChem CID8942944
Molecular FormulaC16H13F3N2O5S
Molecular Weight402.35 g/mol
Exact Mass402.05
IUPAC Name[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
SMILESC[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1F)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H13F3N2O5S/c1-8(15(22)21-9-2-4-13(18)14(19)6-9)26-16(23)11-7-10(27(20,24)25)3-5-12(11)17/h2-8H,1H3,(H,21,22)(H2,20,24,25)/t8-/m0/s1
InChIKeyCFPHBDLJGFIKSQ-QMMMGPOBSA-N
XLogP1.94
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942966
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 46793128
[(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-(cyclohexylamino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 46793116
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 8888915
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 46625044
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976596
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8509329
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 8985601
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 55422046
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18091862

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate (CID 8942944) is [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate is C[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1F)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The InChIKey is CFPHBDLJGFIKSQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H13F3N2O5S/c1-8(15(22)21-9-2-4-13(18)14(19)6-9)26-16(23)11-7-10(27(20,24)25)3-5-12(11)17/h2-8H,1H3,(H,21,22)(H2,20,24,25)/t8-/m0/s1.
What are the key properties of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate has a molecular weight of 402.35 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 8942944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).