[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5-bromo-2-hydroxybenzoate

C16H15BrN2O6S — CID 46629383

IUPAC[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5-bromo-2-hydroxybenzoate
SMILESCC(OC(=O)c1cc(Br)ccc1O)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C16H15BrN2O6S/c1-9(25-16(22)13-7-10(17)5-6-14(13)20)15(21)19-11-3-2-4-12(8-11)26(18,23)24/h2-9,20H,1H3,(H,19,21)(H2,18,23,24)
InChIKeyNKQCYAKFDWRLJT-UHFFFAOYSA-N
MW443.28 g/mol
LogP1.99
Rot. Bonds5

About [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5-bromo-2-hydroxybenzoate

[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5-bromo-2-hydroxybenzoate (PubChem CID 46629383) has the molecular formula C16H15BrN2O6S and a molecular weight of 443.28 g/mol. Its IUPAC name is [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5-bromo-2-hydroxybenzoate
PubChem CID46629383
Molecular FormulaC16H15BrN2O6S
Molecular Weight443.28 g/mol
Exact Mass441.98
IUPAC Name[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5-bromo-2-hydroxybenzoate
SMILESCC(OC(=O)c1cc(Br)ccc1O)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C16H15BrN2O6S/c1-9(25-16(22)13-7-10(17)5-6-14(13)20)15(21)19-11-3-2-4-12(8-11)26(18,23)24/h2-9,20H,1H3,(H,19,21)(H2,18,23,24)
InChIKeyNKQCYAKFDWRLJT-UHFFFAOYSA-N
XLogP1.99
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7365616
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7365571
[(2R)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 1H-indole-3-carboxylate
CID 9382359
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-ethylbenzoate
CID 55416915
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 16512111
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467980
[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 7149241
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate
CID 46619536
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786327
[(2R)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062688
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46623429
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942718

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5-bromo-2-hydroxybenzoate?
The IUPAC name of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5-bromo-2-hydroxybenzoate (CID 46629383) is [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5-bromo-2-hydroxybenzoate?
The canonical SMILES for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5-bromo-2-hydroxybenzoate is CC(OC(=O)c1cc(Br)ccc1O)C(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5-bromo-2-hydroxybenzoate?
The InChIKey is NKQCYAKFDWRLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O6S/c1-9(25-16(22)13-7-10(17)5-6-14(13)20)15(21)19-11-3-2-4-12(8-11)26(18,23)24/h2-9,20H,1H3,(H,19,21)(H2,18,23,24).
What are the key properties of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5-bromo-2-hydroxybenzoate?
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5-bromo-2-hydroxybenzoate has a molecular weight of 443.28 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 46629383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).