4-[2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)hydrazinyl]-6-methylpyridine-3-carboxylic acid

C14H15BrN4O4S — CID 170041491

IUPAC4-[2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)hydrazinyl]-6-methylpyridine-3-carboxylic acid
SMILESCCS(=O)(=O)c1cc(Br)cnc1NNc1cc(C)ncc1C(=O)O
InChIInChI=1S/C14H15BrN4O4S/c1-3-24(22,23)12-5-9(15)6-17-13(12)19-18-11-4-8(2)16-7-10(11)14(20)21/h4-7H,3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyZEOQAMBUUFGETN-UHFFFAOYSA-N
MW415.27 g/mol
LogP2.48
Rot. Bonds6

About 4-[2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)hydrazinyl]-6-methylpyridine-3-carboxylic acid

4-[2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)hydrazinyl]-6-methylpyridine-3-carboxylic acid (PubChem CID 170041491) has the molecular formula C14H15BrN4O4S and a molecular weight of 415.27 g/mol. Its IUPAC name is 4-[2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)hydrazinyl]-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)hydrazinyl]-6-methylpyridine-3-carboxylic acid
PubChem CID170041491
Molecular FormulaC14H15BrN4O4S
Molecular Weight415.27 g/mol
Exact Mass414.00
IUPAC Name4-[2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)hydrazinyl]-6-methylpyridine-3-carboxylic acid
SMILESCCS(=O)(=O)c1cc(Br)cnc1NNc1cc(C)ncc1C(=O)O
InChIInChI=1S/C14H15BrN4O4S/c1-3-24(22,23)12-5-9(15)6-17-13(12)19-18-11-4-8(2)16-7-10(11)14(20)21/h4-7H,3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyZEOQAMBUUFGETN-UHFFFAOYSA-N
XLogP2.48
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromo-2,6-dimethylanilino)-6-methylpyridine-3-carboxylic acid
CID 81243842
4-(tert-butylamino)-6-methylpyridine-3-carboxylic acid
CID 81232359
6-methyl-4-(prop-2-ynylamino)pyridine-3-carboxylic acid
CID 81232269
4-hydrazinyl-6-methylpyridine-3-carboxylic acid
CID 82863432
4-(2,3-dimethylbutylamino)-6-methylpyridine-3-carboxylic acid
CID 81244589
4-[[2-(dimethylamino)-2-oxoethyl]amino]-6-methylpyridine-3-carboxylic acid
CID 81233393
6-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]pyridine-3-carboxylic acid
CID 102906554
4-[(2-ethoxy-2-methylpropyl)amino]-6-methylpyridine-3-carboxylic acid
CID 114942705
6-methyl-4-[[3-(methylamino)-3-oxopropyl]amino]pyridine-3-carboxylic acid
CID 81243971
4-(but-3-ynylamino)-6-methylpyridine-3-carboxylic acid
CID 81244685
4-(2,6-dibromoanilino)-6-methylpyridine-3-carboxylic acid
CID 107600873
4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-6-methylpyridine-3-carboxylic acid
CID 114170871

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)hydrazinyl]-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 4-[2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)hydrazinyl]-6-methylpyridine-3-carboxylic acid (CID 170041491) is 4-[2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)hydrazinyl]-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)hydrazinyl]-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 4-[2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)hydrazinyl]-6-methylpyridine-3-carboxylic acid is CCS(=O)(=O)c1cc(Br)cnc1NNc1cc(C)ncc1C(=O)O.
What is the InChIKey of 4-[2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)hydrazinyl]-6-methylpyridine-3-carboxylic acid?
The InChIKey is ZEOQAMBUUFGETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O4S/c1-3-24(22,23)12-5-9(15)6-17-13(12)19-18-11-4-8(2)16-7-10(11)14(20)21/h4-7H,3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 4-[2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)hydrazinyl]-6-methylpyridine-3-carboxylic acid?
4-[2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)hydrazinyl]-6-methylpyridine-3-carboxylic acid has a molecular weight of 415.27 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)hydrazinyl]-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 170041491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).