2-[(5-bromothiophen-2-yl)sulfonylamino]-5-phenoxybenzoic acid

C17H12BrNO5S2 — CID 71602806

IUPAC2-[(5-bromothiophen-2-yl)sulfonylamino]-5-phenoxybenzoic acid
SMILESO=C(O)c1cc(Oc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C17H12BrNO5S2/c18-15-8-9-16(25-15)26(22,23)19-14-7-6-12(10-13(14)17(20)21)24-11-4-2-1-3-5-11/h1-10,19H,(H,20,21)
InChIKeyHEEDSKVBXKNPEE-UHFFFAOYSA-N
MW454.32 g/mol
LogP4.80
Rot. Bonds6

About 2-[(5-bromothiophen-2-yl)sulfonylamino]-5-phenoxybenzoic acid

2-[(5-bromothiophen-2-yl)sulfonylamino]-5-phenoxybenzoic acid (PubChem CID 71602806) has the molecular formula C17H12BrNO5S2 and a molecular weight of 454.32 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)sulfonylamino]-5-phenoxybenzoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)sulfonylamino]-5-phenoxybenzoic acid
PubChem CID71602806
Molecular FormulaC17H12BrNO5S2
Molecular Weight454.32 g/mol
Exact Mass452.93
IUPAC Name2-[(5-bromothiophen-2-yl)sulfonylamino]-5-phenoxybenzoic acid
SMILESO=C(O)c1cc(Oc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C17H12BrNO5S2/c18-15-8-9-16(25-15)26(22,23)19-14-7-6-12(10-13(14)17(20)21)24-11-4-2-1-3-5-11/h1-10,19H,(H,20,21)
InChIKeyHEEDSKVBXKNPEE-UHFFFAOYSA-N
XLogP4.80
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-{[(4-Methylphenyl)sulfonyl]amino}-5-Phenoxybenzoic Acid
CID 71300316
2-{[(4-Bromo-2-Fluorophenyl)sulfonyl]amino}-5-Phenoxybenzoic Acid
CID 71602807
5-(3-Carboxyphenoxy)-2-(p-tolylsulfonylamino)benzoic acid
CID 58598755
2-[(5-Bromo-2-thienyl)sulfonylamino]-4-phenoxy-benzoic acid
CID 71602898
5-(3-Methylphenoxy)-2-(p-tolylsulfonylamino)benzoic acid
CID 72724944
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
4-(4-Acetamidophenoxy)-2-[(5-bromo-2-thienyl)sulfonylamino]benzoic acid
CID 72725057
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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonylamino]-5-phenoxybenzoic acid?
The IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonylamino]-5-phenoxybenzoic acid (CID 71602806) is 2-[(5-bromothiophen-2-yl)sulfonylamino]-5-phenoxybenzoic acid.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)sulfonylamino]-5-phenoxybenzoic acid?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)sulfonylamino]-5-phenoxybenzoic acid is O=C(O)c1cc(Oc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)sulfonylamino]-5-phenoxybenzoic acid?
The InChIKey is HEEDSKVBXKNPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO5S2/c18-15-8-9-16(25-15)26(22,23)19-14-7-6-12(10-13(14)17(20)21)24-11-4-2-1-3-5-11/h1-10,19H,(H,20,21).
What are the key properties of 2-[(5-bromothiophen-2-yl)sulfonylamino]-5-phenoxybenzoic acid?
2-[(5-bromothiophen-2-yl)sulfonylamino]-5-phenoxybenzoic acid has a molecular weight of 454.32 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)sulfonylamino]-5-phenoxybenzoic acid is sourced from PubChem (CID 71602806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).