4-(4-acetamidophenoxy)-2-[(5-bromothiophen-2-yl)sulfonylamino]benzoic acid

C19H15BrN2O6S2 — CID 72725057

IUPAC4-(4-acetamidophenoxy)-2-[(5-bromothiophen-2-yl)sulfonylamino]benzoic acid
SMILESCC(=O)Nc1ccc(Oc2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(Br)s3)c2)cc1
InChIInChI=1S/C19H15BrN2O6S2/c1-11(23)21-12-2-4-13(5-3-12)28-14-6-7-15(19(24)25)16(10-14)22-30(26,27)18-9-8-17(20)29-18/h2-10,22H,1H3,(H,21,23)(H,24,25)
InChIKeyPPEIZNBBWDRZOU-UHFFFAOYSA-N
MW511.38 g/mol
LogP4.76
Rot. Bonds7

About 4-(4-acetamidophenoxy)-2-[(5-bromothiophen-2-yl)sulfonylamino]benzoic acid

4-(4-acetamidophenoxy)-2-[(5-bromothiophen-2-yl)sulfonylamino]benzoic acid (PubChem CID 72725057) has the molecular formula C19H15BrN2O6S2 and a molecular weight of 511.38 g/mol. Its IUPAC name is 4-(4-acetamidophenoxy)-2-[(5-bromothiophen-2-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-(4-acetamidophenoxy)-2-[(5-bromothiophen-2-yl)sulfonylamino]benzoic acid
PubChem CID72725057
Molecular FormulaC19H15BrN2O6S2
Molecular Weight511.38 g/mol
Exact Mass509.96
IUPAC Name4-(4-acetamidophenoxy)-2-[(5-bromothiophen-2-yl)sulfonylamino]benzoic acid
SMILESCC(=O)Nc1ccc(Oc2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(Br)s3)c2)cc1
InChIInChI=1S/C19H15BrN2O6S2/c1-11(23)21-12-2-4-13(5-3-12)28-14-6-7-15(19(24)25)16(10-14)22-30(26,27)18-9-8-17(20)29-18/h2-10,22H,1H3,(H,21,23)(H,24,25)
InChIKeyPPEIZNBBWDRZOU-UHFFFAOYSA-N
XLogP4.76
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.38
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(4-acetamidophenoxy)-2-[(5-bromothiophen-2-yl)sulfonylamino]benzoic acid with MolForge

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Related Compounds

4,5-Dimethoxy-2-[({4-[(methylanilino)sulfonyl]-2-thienyl}carbonyl)amino]benzoic acid
CID 1819958
2-[(5-Bromo-2-thienyl)sulfonylamino]-5-phenoxy-benzoic acid
CID 71602806
2-[(5-Bromo-2-thienyl)sulfonylamino]-4-phenoxy-benzoic acid
CID 71602898
2-[(5-Bromo-2-thienyl)sulfonylamino]-4-(4-methylphenoxy)benzoic acid
CID 72725002
2-[(5-Bromo-2-thienyl)sulfonylamino]-4-(3-methylphenoxy)benzoic acid
CID 72725003
2-[(5-Bromo-2-thienyl)sulfonylamino]-4-(2-methylphenoxy)benzoic acid
CID 72725004
2-[(5-Bromo-2-thienyl)sulfonylamino]-4-(3-carboxyphenoxy)benzoic acid
CID 72725058
2-[(5-Bromo-2-thienyl)sulfonylamino]-4-(4-carboxyphenoxy)benzoic acid
CID 72725059
2-[(5-Bromo-2-thienyl)sulfonylamino]-4-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 72725060
2-[(5-bromothiophen-2-yl)sulfonylamino]-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 10301663
2-[3-Methyl-4-(4-trifluoromethoxyphenylsulfamoyl)thiophene-2-carbonylamino]benzoic acid
CID 57663712
4-Phenoxy-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzoic acid
CID 21487313

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamidophenoxy)-2-[(5-bromothiophen-2-yl)sulfonylamino]benzoic acid?
The IUPAC name of 4-(4-acetamidophenoxy)-2-[(5-bromothiophen-2-yl)sulfonylamino]benzoic acid (CID 72725057) is 4-(4-acetamidophenoxy)-2-[(5-bromothiophen-2-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-(4-acetamidophenoxy)-2-[(5-bromothiophen-2-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-(4-acetamidophenoxy)-2-[(5-bromothiophen-2-yl)sulfonylamino]benzoic acid is CC(=O)Nc1ccc(Oc2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(Br)s3)c2)cc1.
What is the InChIKey of 4-(4-acetamidophenoxy)-2-[(5-bromothiophen-2-yl)sulfonylamino]benzoic acid?
The InChIKey is PPEIZNBBWDRZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O6S2/c1-11(23)21-12-2-4-13(5-3-12)28-14-6-7-15(19(24)25)16(10-14)22-30(26,27)18-9-8-17(20)29-18/h2-10,22H,1H3,(H,21,23)(H,24,25).
What are the key properties of 4-(4-acetamidophenoxy)-2-[(5-bromothiophen-2-yl)sulfonylamino]benzoic acid?
4-(4-acetamidophenoxy)-2-[(5-bromothiophen-2-yl)sulfonylamino]benzoic acid has a molecular weight of 511.38 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamidophenoxy)-2-[(5-bromothiophen-2-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 72725057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).