6-[2-(3-bromoanilino)-2-oxoethyl]sulfonylpyridine-3-carboxylic acid

C14H11BrN2O5S — CID 112707342

IUPAC6-[2-(3-bromoanilino)-2-oxoethyl]sulfonylpyridine-3-carboxylic acid
SMILESO=C(CS(=O)(=O)c1ccc(C(=O)O)cn1)Nc1cccc(Br)c1
InChIInChI=1S/C14H11BrN2O5S/c15-10-2-1-3-11(6-10)17-12(18)8-23(21,22)13-5-4-9(7-16-13)14(19)20/h1-7H,8H2,(H,17,18)(H,19,20)
InChIKeyMLJFCGFRAHKQLQ-UHFFFAOYSA-N
MW399.22 g/mol
LogP1.95
Rot. Bonds5

About 6-[2-(3-bromoanilino)-2-oxoethyl]sulfonylpyridine-3-carboxylic acid

6-[2-(3-bromoanilino)-2-oxoethyl]sulfonylpyridine-3-carboxylic acid (PubChem CID 112707342) has the molecular formula C14H11BrN2O5S and a molecular weight of 399.22 g/mol. Its IUPAC name is 6-[2-(3-bromoanilino)-2-oxoethyl]sulfonylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(3-bromoanilino)-2-oxoethyl]sulfonylpyridine-3-carboxylic acid
PubChem CID112707342
Molecular FormulaC14H11BrN2O5S
Molecular Weight399.22 g/mol
Exact Mass397.96
IUPAC Name6-[2-(3-bromoanilino)-2-oxoethyl]sulfonylpyridine-3-carboxylic acid
SMILESO=C(CS(=O)(=O)c1ccc(C(=O)O)cn1)Nc1cccc(Br)c1
InChIInChI=1S/C14H11BrN2O5S/c15-10-2-1-3-11(6-10)17-12(18)8-23(21,22)13-5-4-9(7-16-13)14(19)20/h1-7H,8H2,(H,17,18)(H,19,20)
InChIKeyMLJFCGFRAHKQLQ-UHFFFAOYSA-N
XLogP1.95
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.22
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 43565364
N'-(3-bromophenyl)-N-phenylpropanediamide
CID 108952873
4-[(3-bromophenyl)sulfamoylmethyl]benzoic acid
CID 43362486
6-anilino-N-(3-bromophenyl)pyridine-3-carboxamide
CID 109162087
5-[2-(3-bromoanilino)-2-oxoethoxy]pyridine-2-carboxylic acid
CID 79789743
N-(3-bromophenyl)-3,3-dimethylbutanamide
CID 842233
N-(3-bromophenyl)-2-cyanoacetamide
CID 846049
3-[[2-(diethylsulfamoyl)acetyl]amino]benzoic acid
CID 119219576
4-(3-bromoanilino)benzoic acid
CID 55049149
6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61304933
N-(3-bromophenyl)-6-hydrazinylpyridine-3-carboxamide
CID 62248318
1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059614

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-bromoanilino)-2-oxoethyl]sulfonylpyridine-3-carboxylic acid?
The IUPAC name of 6-[2-(3-bromoanilino)-2-oxoethyl]sulfonylpyridine-3-carboxylic acid (CID 112707342) is 6-[2-(3-bromoanilino)-2-oxoethyl]sulfonylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-(3-bromoanilino)-2-oxoethyl]sulfonylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-(3-bromoanilino)-2-oxoethyl]sulfonylpyridine-3-carboxylic acid is O=C(CS(=O)(=O)c1ccc(C(=O)O)cn1)Nc1cccc(Br)c1.
What is the InChIKey of 6-[2-(3-bromoanilino)-2-oxoethyl]sulfonylpyridine-3-carboxylic acid?
The InChIKey is MLJFCGFRAHKQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O5S/c15-10-2-1-3-11(6-10)17-12(18)8-23(21,22)13-5-4-9(7-16-13)14(19)20/h1-7H,8H2,(H,17,18)(H,19,20).
What are the key properties of 6-[2-(3-bromoanilino)-2-oxoethyl]sulfonylpyridine-3-carboxylic acid?
6-[2-(3-bromoanilino)-2-oxoethyl]sulfonylpyridine-3-carboxylic acid has a molecular weight of 399.22 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-bromoanilino)-2-oxoethyl]sulfonylpyridine-3-carboxylic acid is sourced from PubChem (CID 112707342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).