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

C16H14ClFN2O5S — CID 8942718

IUPAC[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
SMILESC[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C16H14ClFN2O5S/c1-9(15(21)20-11-4-2-3-10(18)7-11)25-16(22)13-8-12(26(19,23)24)5-6-14(13)17/h2-9H,1H3,(H,20,21)(H2,19,23,24)/t9-/m0/s1
InChIKeyWQMOEPYKIDWOMV-VIFPVBQESA-N
MW400.82 g/mol
LogP2.31
Rot. Bonds5

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

[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate (PubChem CID 8942718) has the molecular formula C16H14ClFN2O5S and a molecular weight of 400.82 g/mol. Its IUPAC name is [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
PubChem CID8942718
Molecular FormulaC16H14ClFN2O5S
Molecular Weight400.82 g/mol
Exact Mass400.03
IUPAC Name[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
SMILESC[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C16H14ClFN2O5S/c1-9(15(21)20-11-4-2-3-10(18)7-11)25-16(22)13-8-12(26(19,23)24)5-6-14(13)17/h2-9H,1H3,(H,20,21)(H2,19,23,24)/t9-/m0/s1
InChIKeyWQMOEPYKIDWOMV-VIFPVBQESA-N
XLogP2.31
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942720
[(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
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 25489441
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993767
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42985996
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942944
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42984974
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 46793128
2-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505644
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467980
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942966

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The IUPAC name of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate (CID 8942718) is [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The canonical SMILES for [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate is C[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)Nc1cccc(F)c1.
What is the InChIKey of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The InChIKey is WQMOEPYKIDWOMV-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14ClFN2O5S/c1-9(15(21)20-11-4-2-3-10(18)7-11)25-16(22)13-8-12(26(19,23)24)5-6-14(13)17/h2-9H,1H3,(H,20,21)(H2,19,23,24)/t9-/m0/s1.
What are the key properties of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate has a molecular weight of 400.82 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 8942718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).