[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate

C18H17BrN2O6S — CID 29459862

IUPAC[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2Br)cc1
InChIInChI=1S/C18H17BrN2O6S/c1-10(22)12-3-5-13(6-4-12)21-17(23)11(2)27-18(24)15-9-14(28(20,25)26)7-8-16(15)19/h3-9,11H,1-2H3,(H,21,23)(H2,20,25,26)/t11-/m0/s1
InChIKeyXHMCOERSOSXVBV-NSHDSACASA-N
MW469.31 g/mol
LogP2.48
Rot. Bonds6

About [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate (PubChem CID 29459862) has the molecular formula C18H17BrN2O6S and a molecular weight of 469.31 g/mol. Its IUPAC name is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
PubChem CID29459862
Molecular FormulaC18H17BrN2O6S
Molecular Weight469.31 g/mol
Exact Mass468.00
IUPAC Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2Br)cc1
InChIInChI=1S/C18H17BrN2O6S/c1-10(22)12-3-5-13(6-4-12)21-17(23)11(2)27-18(24)15-9-14(28(20,25)26)7-8-16(15)19/h3-9,11H,1-2H3,(H,21,23)(H2,20,25,26)/t11-/m0/s1
InChIKeyXHMCOERSOSXVBV-NSHDSACASA-N
XLogP2.48
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.31
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate with MolForge

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Related Compounds

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate
CID 16539796
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 8638501
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 8638497
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,4-dimethylbenzoate
CID 7796078
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993767
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942944
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoate
CID 2357635
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 16512111
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate
CID 55315726
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 55423908
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 17444915
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 2638307

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate?
The IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate (CID 29459862) is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate.
What is the SMILES notation for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate?
The canonical SMILES for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate is CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2Br)cc1.
What is the InChIKey of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate?
The InChIKey is XHMCOERSOSXVBV-NSHDSACASA-N. The full InChI is InChI=1S/C18H17BrN2O6S/c1-10(22)12-3-5-13(6-4-12)21-17(23)11(2)27-18(24)15-9-14(28(20,25)26)7-8-16(15)19/h3-9,11H,1-2H3,(H,21,23)(H2,20,25,26)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate?
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate has a molecular weight of 469.31 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate is sourced from PubChem (CID 29459862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).