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

C18H12BrNO7S2 — CID 72725059

IUPAC2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-carboxyphenoxy)benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(Br)s3)c2)cc1
InChIInChI=1S/C18H12BrNO7S2/c19-15-7-8-16(28-15)29(25,26)20-14-9-12(5-6-13(14)18(23)24)27-11-3-1-10(2-4-11)17(21)22/h1-9,20H,(H,21,22)(H,23,24)
InChIKeyRDOXRIYYIBWLJA-UHFFFAOYSA-N
MW498.33 g/mol
LogP4.50
Rot. Bonds7

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

2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-carboxyphenoxy)benzoic acid (PubChem CID 72725059) has the molecular formula C18H12BrNO7S2 and a molecular weight of 498.33 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-carboxyphenoxy)benzoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-carboxyphenoxy)benzoic acid
PubChem CID72725059
Molecular FormulaC18H12BrNO7S2
Molecular Weight498.33 g/mol
Exact Mass496.92
IUPAC Name2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-carboxyphenoxy)benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(Br)s3)c2)cc1
InChIInChI=1S/C18H12BrNO7S2/c19-15-7-8-16(28-15)29(25,26)20-14-9-12(5-6-13(14)18(23)24)27-11-3-1-10(2-4-11)17(21)22/h1-9,20H,(H,21,22)(H,23,24)
InChIKeyRDOXRIYYIBWLJA-UHFFFAOYSA-N
XLogP4.50
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.33
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-carboxyphenoxy)benzoic acid?
The IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-carboxyphenoxy)benzoic acid (CID 72725059) is 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-carboxyphenoxy)benzoic acid.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-carboxyphenoxy)benzoic acid?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-carboxyphenoxy)benzoic acid is O=C(O)c1ccc(Oc2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(Br)s3)c2)cc1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-carboxyphenoxy)benzoic acid?
The InChIKey is RDOXRIYYIBWLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO7S2/c19-15-7-8-16(28-15)29(25,26)20-14-9-12(5-6-13(14)18(23)24)27-11-3-1-10(2-4-11)17(21)22/h1-9,20H,(H,21,22)(H,23,24).
What are the key properties of 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-carboxyphenoxy)benzoic acid?
2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-carboxyphenoxy)benzoic acid has a molecular weight of 498.33 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-carboxyphenoxy)benzoic acid is sourced from PubChem (CID 72725059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).