ethyl 6-bromo-3-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate

C10H13BrN2O4S — CID 90044112

IUPACethyl 6-bromo-3-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(Br)ccc1N(C)S(C)(=O)=O
InChIInChI=1S/C10H13BrN2O4S/c1-4-17-10(14)9-7(5-6-8(11)12-9)13(2)18(3,15)16/h5-6H,4H2,1-3H3
InChIKeyAQRUERRZWROEEJ-UHFFFAOYSA-N
MW337.20 g/mol
LogP1.42
Rot. Bonds4

About ethyl 6-bromo-3-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate

ethyl 6-bromo-3-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate (PubChem CID 90044112) has the molecular formula C10H13BrN2O4S and a molecular weight of 337.20 g/mol. Its IUPAC name is ethyl 6-bromo-3-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-3-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate
PubChem CID90044112
Molecular FormulaC10H13BrN2O4S
Molecular Weight337.20 g/mol
Exact Mass335.98
IUPAC Nameethyl 6-bromo-3-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(Br)ccc1N(C)S(C)(=O)=O
InChIInChI=1S/C10H13BrN2O4S/c1-4-17-10(14)9-7(5-6-8(11)12-9)13(2)18(3,15)16/h5-6H,4H2,1-3H3
InChIKeyAQRUERRZWROEEJ-UHFFFAOYSA-N
XLogP1.42
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-3-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-bromo-3-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate (CID 90044112) is ethyl 6-bromo-3-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-bromo-3-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-bromo-3-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate is CCOC(=O)c1nc(Br)ccc1N(C)S(C)(=O)=O.
What is the InChIKey of ethyl 6-bromo-3-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate?
The InChIKey is AQRUERRZWROEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4S/c1-4-17-10(14)9-7(5-6-8(11)12-9)13(2)18(3,15)16/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 6-bromo-3-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate?
ethyl 6-bromo-3-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate has a molecular weight of 337.20 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-3-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate is sourced from PubChem (CID 90044112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).