[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-fluoro-5-sulfamoylbenzoate

C17H17FN2O5S — CID 8638579

IUPAC[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-fluoro-5-sulfamoylbenzoate
SMILESCN(C)C(=O)[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1F)c1ccccc1
InChIInChI=1S/C17H17FN2O5S/c1-20(2)16(21)15(11-6-4-3-5-7-11)25-17(22)13-10-12(26(19,23)24)8-9-14(13)18/h3-10,15H,1-2H3,(H2,19,23,24)/t15-/m0/s1
InChIKeyIXARLWVLGXJOFX-HNNXBMFYSA-N
MW380.40 g/mol
LogP1.46
Rot. Bonds5

About [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-fluoro-5-sulfamoylbenzoate

[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-fluoro-5-sulfamoylbenzoate (PubChem CID 8638579) has the molecular formula C17H17FN2O5S and a molecular weight of 380.40 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-fluoro-5-sulfamoylbenzoate
PubChem CID8638579
Molecular FormulaC17H17FN2O5S
Molecular Weight380.40 g/mol
Exact Mass380.08
IUPAC Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-fluoro-5-sulfamoylbenzoate
SMILESCN(C)C(=O)[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1F)c1ccccc1
InChIInChI=1S/C17H17FN2O5S/c1-20(2)16(21)15(11-6-4-3-5-7-11)25-17(22)13-10-12(26(19,23)24)8-9-14(13)18/h3-10,15H,1-2H3,(H2,19,23,24)/t15-/m0/s1
InChIKeyIXARLWVLGXJOFX-HNNXBMFYSA-N
XLogP1.46
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8638554
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 8600721
(2-oxo-1,2-diphenylethyl) 2-chloro-5-sulfamoylbenzoate
CID 42985828
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate
CID 18199169
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-methyl-3-sulfamoylbenzoate
CID 46660014
[(2S)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8506189
[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 9487710
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2,4,5-trimethoxybenzoate
CID 55390142
[2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-bis(trifluoromethyl)benzoate
CID 55391917
tert-butyl 2-fluoro-5-sulfamoylbenzoate
CID 65380016
propyl 2-fluoro-5-sulfamoylbenzoate
CID 35544265
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 27765842

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-fluoro-5-sulfamoylbenzoate (CID 8638579) is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-fluoro-5-sulfamoylbenzoate is CN(C)C(=O)[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1F)c1ccccc1.
What is the InChIKey of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-fluoro-5-sulfamoylbenzoate?
The InChIKey is IXARLWVLGXJOFX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17FN2O5S/c1-20(2)16(21)15(11-6-4-3-5-7-11)25-17(22)13-10-12(26(19,23)24)8-9-14(13)18/h3-10,15H,1-2H3,(H2,19,23,24)/t15-/m0/s1.
What are the key properties of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-fluoro-5-sulfamoylbenzoate?
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-fluoro-5-sulfamoylbenzoate has a molecular weight of 380.40 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 8638579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).