[2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate

C19H15BrN2O6S2 — CID 25035059

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H15BrN2O6S2/c20-12-3-5-13(6-4-12)21-17(24)11-28-19(25)15-10-14(7-8-16(15)23)22-30(26,27)18-2-1-9-29-18/h1-10,22-23H,11H2,(H,21,24)
InChIKeyNYBMPOBNJFLKNH-UHFFFAOYSA-N
MW511.38 g/mol
LogP3.81
Rot. Bonds7

About [2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate

[2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 25035059) has the molecular formula C19H15BrN2O6S2 and a molecular weight of 511.38 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID25035059
Molecular FormulaC19H15BrN2O6S2
Molecular Weight511.38 g/mol
Exact Mass509.96
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H15BrN2O6S2/c20-12-3-5-13(6-4-12)21-17(24)11-28-19(25)15-10-14(7-8-16(15)23)22-30(26,27)18-2-1-9-29-18/h1-10,22-23H,11H2,(H,21,24)
InChIKeyNYBMPOBNJFLKNH-UHFFFAOYSA-N
XLogP3.81
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.38
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
CID 25041255
[2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
CID 25045245
[2-oxo-2-(4-phenylphenyl)ethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
CID 25041776
[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
CID 4157813
[2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4255164
[2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25039023
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate
CID 25044074
[2-oxo-2-(4-phenylphenyl)ethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate
CID 25042549
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16539393
[2-(4-bromoanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536586
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 5-bromo-2-hydroxybenzoate
CID 25102395
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 16525429

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate (CID 25035059) is [2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate is O=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is NYBMPOBNJFLKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O6S2/c20-12-3-5-13(6-4-12)21-17(24)11-28-19(25)15-10-14(7-8-16(15)23)22-30(26,27)18-2-1-9-29-18/h1-10,22-23H,11H2,(H,21,24).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate?
[2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 511.38 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 25035059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).