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

C18H14BrNO5S2 — CID 72725002

IUPAC2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-methylphenoxy)benzoic acid
SMILESCc1ccc(Oc2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(Br)s3)c2)cc1
InChIInChI=1S/C18H14BrNO5S2/c1-11-2-4-12(5-3-11)25-13-6-7-14(18(21)22)15(10-13)20-27(23,24)17-9-8-16(19)26-17/h2-10,20H,1H3,(H,21,22)
InChIKeySEAQUYDIQHHZMD-UHFFFAOYSA-N
MW468.35 g/mol
LogP5.11
Rot. Bonds6

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

2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-methylphenoxy)benzoic acid (PubChem CID 72725002) has the molecular formula C18H14BrNO5S2 and a molecular weight of 468.35 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-methylphenoxy)benzoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-methylphenoxy)benzoic acid
PubChem CID72725002
Molecular FormulaC18H14BrNO5S2
Molecular Weight468.35 g/mol
Exact Mass466.95
IUPAC Name2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-methylphenoxy)benzoic acid
SMILESCc1ccc(Oc2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(Br)s3)c2)cc1
InChIInChI=1S/C18H14BrNO5S2/c1-11-2-4-12(5-3-11)25-13-6-7-14(18(21)22)15(10-13)20-27(23,24)17-9-8-16(19)26-17/h2-10,20H,1H3,(H,21,22)
InChIKeySEAQUYDIQHHZMD-UHFFFAOYSA-N
XLogP5.11
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.35
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-{[(4-Methylphenyl)sulfonyl]amino}-4-Phenoxybenzoic Acid
CID 71300317
2-[(5-Bromo-2-thienyl)sulfonylamino]-5-phenoxy-benzoic acid
CID 71602806
2-[(4-Bromo-2-fluoro-phenyl)sulfonylamino]-4-phenoxy-benzoic acid
CID 71602853
2-[(5-Bromo-2-thienyl)sulfonylamino]-4-phenoxy-benzoic acid
CID 71602898
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
2,4-Dimethoxy-6-(thiophen-2-ylsulfonylamino)benzoic acid
CID 53608511
2-(Benzenesulfonamido)-4-phenoxybenzoic acid
CID 67344025

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-methylphenoxy)benzoic acid?
The IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-methylphenoxy)benzoic acid (CID 72725002) is 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-methylphenoxy)benzoic acid.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-methylphenoxy)benzoic acid?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-methylphenoxy)benzoic acid is Cc1ccc(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-methylphenoxy)benzoic acid?
The InChIKey is SEAQUYDIQHHZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO5S2/c1-11-2-4-12(5-3-11)25-13-6-7-14(18(21)22)15(10-13)20-27(23,24)17-9-8-16(19)26-17/h2-10,20H,1H3,(H,21,22).
What are the key properties of 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-methylphenoxy)benzoic acid?
2-[(5-bromothiophen-2-yl)sulfonylamino]-4-(4-methylphenoxy)benzoic acid has a molecular weight of 468.35 g/mol, XLogP of 5.11, 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]-4-(4-methylphenoxy)benzoic acid is sourced from PubChem (CID 72725002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).