[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]benzoate

C22H17BrFNO5S — CID 2455378

IUPAC[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]benzoate
SMILESC[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H17BrFNO5S/c1-14(21(26)15-6-8-16(23)9-7-15)30-22(27)19-4-2-3-5-20(19)25-31(28,29)18-12-10-17(24)11-13-18/h2-14,25H,1H3/t14-/m1/s1
InChIKeyPZALUMHWUSVXCP-CQSZACIVSA-N
MW506.35 g/mol
LogP4.82
Rot. Bonds7

About [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]benzoate

[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]benzoate (PubChem CID 2455378) has the molecular formula C22H17BrFNO5S and a molecular weight of 506.35 g/mol. Its IUPAC name is [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]benzoate
PubChem CID2455378
Molecular FormulaC22H17BrFNO5S
Molecular Weight506.35 g/mol
Exact Mass505.00
IUPAC Name[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]benzoate
SMILESC[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H17BrFNO5S/c1-14(21(26)15-6-8-16(23)9-7-15)30-22(27)19-4-2-3-5-20(19)25-31(28,29)18-12-10-17(24)11-13-18/h2-14,25H,1H3/t14-/m1/s1
InChIKeyPZALUMHWUSVXCP-CQSZACIVSA-N
XLogP4.82
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.35
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]benzoate
CID 7744842
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(methanesulfonamido)benzoate
CID 7740719
(1-amino-1-oxopropan-2-yl) 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 42900642
[(2S)-3-oxobutan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 30044248
[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 18209067
(1-oxo-1-phenylpropan-2-yl) 5-bromo-2-fluorobenzoate
CID 55338939
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 7371020
N-[2-[(4-bromophenyl)sulfonylamino]phenyl]acetamide
CID 113093694
N-butan-2-yl-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 51170211
2-[(4-fluorophenyl)sulfonylamino]-N-[(2S)-1-methoxypropan-2-yl]benzamide
CID 25331128
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate
CID 4969062
methyl 4-[(2-carbamoylphenyl)sulfamoyl]benzoate
CID 17485240

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]benzoate?
The IUPAC name of [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]benzoate (CID 2455378) is [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]benzoate is C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]benzoate?
The InChIKey is PZALUMHWUSVXCP-CQSZACIVSA-N. The full InChI is InChI=1S/C22H17BrFNO5S/c1-14(21(26)15-6-8-16(23)9-7-15)30-22(27)19-4-2-3-5-20(19)25-31(28,29)18-12-10-17(24)11-13-18/h2-14,25H,1H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]benzoate?
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]benzoate has a molecular weight of 506.35 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2455378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).