5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(dimethylamino)pyridine-3-carboxylic acid

C12H12BrN3O4S2 — CID 53024854

IUPAC5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(dimethylamino)pyridine-3-carboxylic acid
SMILESCN(C)c1ncc(NS(=O)(=O)c2ccc(Br)s2)cc1C(=O)O
InChIInChI=1S/C12H12BrN3O4S2/c1-16(2)11-8(12(17)18)5-7(6-14-11)15-22(19,20)10-4-3-9(13)21-10/h3-6,15H,1-2H3,(H,17,18)
InChIKeyLGJSITQCXBDITJ-UHFFFAOYSA-N
MW406.28 g/mol
LogP2.47
Rot. Bonds5

About 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(dimethylamino)pyridine-3-carboxylic acid

5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(dimethylamino)pyridine-3-carboxylic acid (PubChem CID 53024854) has the molecular formula C12H12BrN3O4S2 and a molecular weight of 406.28 g/mol. Its IUPAC name is 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(dimethylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(dimethylamino)pyridine-3-carboxylic acid
PubChem CID53024854
Molecular FormulaC12H12BrN3O4S2
Molecular Weight406.28 g/mol
Exact Mass404.95
IUPAC Name5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(dimethylamino)pyridine-3-carboxylic acid
SMILESCN(C)c1ncc(NS(=O)(=O)c2ccc(Br)s2)cc1C(=O)O
InChIInChI=1S/C12H12BrN3O4S2/c1-16(2)11-8(12(17)18)5-7(6-14-11)15-22(19,20)10-4-3-9(13)21-10/h3-6,15H,1-2H3,(H,17,18)
InChIKeyLGJSITQCXBDITJ-UHFFFAOYSA-N
XLogP2.47
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(dimethylamino)pyridine-3-carboxylic acid?
The IUPAC name of 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(dimethylamino)pyridine-3-carboxylic acid (CID 53024854) is 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(dimethylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(dimethylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(dimethylamino)pyridine-3-carboxylic acid is CN(C)c1ncc(NS(=O)(=O)c2ccc(Br)s2)cc1C(=O)O.
What is the InChIKey of 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(dimethylamino)pyridine-3-carboxylic acid?
The InChIKey is LGJSITQCXBDITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O4S2/c1-16(2)11-8(12(17)18)5-7(6-14-11)15-22(19,20)10-4-3-9(13)21-10/h3-6,15H,1-2H3,(H,17,18).
What are the key properties of 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(dimethylamino)pyridine-3-carboxylic acid?
5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(dimethylamino)pyridine-3-carboxylic acid has a molecular weight of 406.28 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromothiophen-2-yl)sulfonylamino]-2-(dimethylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 53024854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).