[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate

C17H16ClFN2O5S — CID 8942932

IUPAC[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
SMILESC[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1F)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C17H16ClFN2O5S/c1-10(16(22)21-9-11-4-2-3-5-14(11)18)26-17(23)13-8-12(27(20,24)25)6-7-15(13)19/h2-8,10H,9H2,1H3,(H,21,22)(H2,20,24,25)/t10-/m1/s1
InChIKeyHEHSQYVSUKHQHL-SNVBAGLBSA-N
MW414.84 g/mol
LogP1.99
Rot. Bonds6

About [(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate

[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate (PubChem CID 8942932) has the molecular formula C17H16ClFN2O5S and a molecular weight of 414.84 g/mol. Its IUPAC name is [(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
PubChem CID8942932
Molecular FormulaC17H16ClFN2O5S
Molecular Weight414.84 g/mol
Exact Mass414.05
IUPAC Name[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
SMILESC[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1F)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C17H16ClFN2O5S/c1-10(16(22)21-9-11-4-2-3-5-14(11)18)26-17(23)13-8-12(27(20,24)25)6-7-15(13)19/h2-8,10H,9H2,1H3,(H,21,22)(H2,20,24,25)/t10-/m1/s1
InChIKeyHEHSQYVSUKHQHL-SNVBAGLBSA-N
XLogP1.99
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993898
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 46793128
[(2S)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8506189
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942761
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625482
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942944
[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 9487710
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 46625044
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 46793116
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42984974
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 18091472
[(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 [(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of [(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate (CID 8942932) is [(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for [(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for [(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate is C[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1F)C(=O)NCc1ccccc1Cl.
What is the InChIKey of [(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The InChIKey is HEHSQYVSUKHQHL-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16ClFN2O5S/c1-10(16(22)21-9-11-4-2-3-5-14(11)18)26-17(23)13-8-12(27(20,24)25)6-7-15(13)19/h2-8,10H,9H2,1H3,(H,21,22)(H2,20,24,25)/t10-/m1/s1.
What are the key properties of [(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate has a molecular weight of 414.84 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 8942932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).