[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate

C16H15BrN2O5S — CID 16539796

IUPAC[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate
SMILESCC(OC(=O)c1ccccc1Br)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H15BrN2O5S/c1-10(24-16(21)13-4-2-3-5-14(13)17)15(20)19-11-6-8-12(9-7-11)25(18,22)23/h2-10H,1H3,(H,19,20)(H2,18,22,23)
InChIKeyOXTZHOUBWIBRTM-UHFFFAOYSA-N
MW427.28 g/mol
LogP2.28
Rot. Bonds5

About [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate (PubChem CID 16539796) has the molecular formula C16H15BrN2O5S and a molecular weight of 427.28 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate
PubChem CID16539796
Molecular FormulaC16H15BrN2O5S
Molecular Weight427.28 g/mol
Exact Mass425.99
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate
SMILESCC(OC(=O)c1ccccc1Br)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H15BrN2O5S/c1-10(24-16(21)13-4-2-3-5-14(13)17)15(20)19-11-6-8-12(9-7-11)25(18,22)23/h2-10H,1H3,(H,19,20)(H2,18,22,23)
InChIKeyOXTZHOUBWIBRTM-UHFFFAOYSA-N
XLogP2.28
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476764
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 4613859
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 16564655
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 55308815
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 29459862
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7775371
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 16512111
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,4-dimethylbenzoate
CID 7796078
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 2638307
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476825
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] thiophene-2-carboxylate
CID 2570849
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912691

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate (CID 16539796) is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate is CC(OC(=O)c1ccccc1Br)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate?
The InChIKey is OXTZHOUBWIBRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O5S/c1-10(24-16(21)13-4-2-3-5-14(13)17)15(20)19-11-6-8-12(9-7-11)25(18,22)23/h2-10H,1H3,(H,19,20)(H2,18,22,23).
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate?
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate has a molecular weight of 427.28 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate is sourced from PubChem (CID 16539796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).