3-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-hydroxybenzoic acid

C12H10BrNO5S2 — CID 104833131

IUPAC3-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-hydroxybenzoic acid
SMILESCc1sc(Br)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C12H10BrNO5S2/c1-6-9(5-10(13)20-6)21(18,19)14-8-4-2-3-7(11(8)15)12(16)17/h2-5,14-15H,1H3,(H,16,17)
InChIKeyLGFGQAZKZNRPQN-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.02
Rot. Bonds4

About 3-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-hydroxybenzoic acid

3-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-hydroxybenzoic acid (PubChem CID 104833131) has the molecular formula C12H10BrNO5S2 and a molecular weight of 392.25 g/mol. Its IUPAC name is 3-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-hydroxybenzoic acid
PubChem CID104833131
Molecular FormulaC12H10BrNO5S2
Molecular Weight392.25 g/mol
Exact Mass390.92
IUPAC Name3-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-hydroxybenzoic acid
SMILESCc1sc(Br)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C12H10BrNO5S2/c1-6-9(5-10(13)20-6)21(18,19)14-8-4-2-3-7(11(8)15)12(16)17/h2-5,14-15H,1H3,(H,16,17)
InChIKeyLGFGQAZKZNRPQN-UHFFFAOYSA-N
XLogP3.02
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromophenyl)sulfonylamino]-2-hydroxybenzoic acid
CID 104833074
3-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid
CID 66799929
3-[(4-bromophenyl)sulfonylamino]-2-hydroxybenzoic acid
CID 104833135
5-bromo-N-(4-hydroxy-2,5-dimethylphenyl)-2-methylthiophene-3-sulfonamide
CID 106831927
5-bromo-N-(2-bromo-3-pyridinyl)-2-methylthiophene-3-sulfonamide
CID 103816032
3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid
CID 161390191
3-[(5-cyanothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid
CID 106265871
2-hydroxy-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 104833093
(2S)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-phenylacetic acid
CID 103862420
5-bromo-N-[(2-hydroxyphenyl)methyl]-2-methylthiophene-3-sulfonamide
CID 115753828
5-bromo-N-(4-bromo-2-pyridinyl)-2-methylthiophene-3-sulfonamide
CID 102671870
2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-5-iodobenzoic acid
CID 63408848

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-hydroxybenzoic acid?
The IUPAC name of 3-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-hydroxybenzoic acid (CID 104833131) is 3-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-hydroxybenzoic acid is Cc1sc(Br)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1O.
What is the InChIKey of 3-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-hydroxybenzoic acid?
The InChIKey is LGFGQAZKZNRPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO5S2/c1-6-9(5-10(13)20-6)21(18,19)14-8-4-2-3-7(11(8)15)12(16)17/h2-5,14-15H,1H3,(H,16,17).
What are the key properties of 3-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-hydroxybenzoic acid?
3-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-hydroxybenzoic acid has a molecular weight of 392.25 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 104833131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).