methyl 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]-4-methylpentanoate

C12H16BrClN2O4S — CID 61060736

IUPACmethyl 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NS(=O)(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C12H16BrClN2O4S/c1-7(2)4-9(12(17)20-3)16-21(18,19)10-5-8(13)6-15-11(10)14/h5-7,9,16H,4H2,1-3H3
InChIKeyCGEVYSPJXDDONU-UHFFFAOYSA-N
MW399.69 g/mol
LogP2.36
Rot. Bonds6

About methyl 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]-4-methylpentanoate

methyl 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]-4-methylpentanoate (PubChem CID 61060736) has the molecular formula C12H16BrClN2O4S and a molecular weight of 399.69 g/mol. Its IUPAC name is methyl 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]-4-methylpentanoate
PubChem CID61060736
Molecular FormulaC12H16BrClN2O4S
Molecular Weight399.69 g/mol
Exact Mass397.97
IUPAC Namemethyl 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NS(=O)(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C12H16BrClN2O4S/c1-7(2)4-9(12(17)20-3)16-21(18,19)10-5-8(13)6-15-11(10)14/h5-7,9,16H,4H2,1-3H3
InChIKeyCGEVYSPJXDDONU-UHFFFAOYSA-N
XLogP2.36
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.69
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-((5-bromo-6-chloropyridin-3-yl)sulfonyl)piperidine-3-carboxylate
CID 3866685
Methyl 2-[(5-fluoro-3-pyridinyl)sulfonylamino]-4-methylpentanoate
CID 61784457
Methyl 2-[(5-fluoro-3-pyridinyl)sulfonylamino]-2-methylpentanoate
CID 61785152
5-bromo-6-chloro-N-propan-2-ylpyridine-3-sulfonamide
CID 826872
5-bromo-6-chloro-N-(3-methoxypropyl)-3-pyridinesulfonamide
CID 1814410
Ethyl 2-(5-bromopyridine-3-sulfonamido)acetate
CID 61795720
Propyl 2-[(5-bromo-3-pyridinyl)sulfonylamino]acetate
CID 67055866
5-Bromo-6-chloro-N-3-oxetanyl-3-pyridinesulfonamide
CID 90100504
Ethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methanimidoylcyclohexylidene]amino]acetate
CID 90912170
Ethyl 2-[[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-2-methanimidoylcyclohexylidene]amino]acetate
CID 90953727
5-bromo-2-chloro-N-(3-methylcyclobutyl)pyridine-3-sulfonamide
CID 115672191
5-bromo-N-butan-2-yl-6-chloropyridine-3-sulfonamide
CID 123893245

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]-4-methylpentanoate (CID 61060736) is methyl 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NS(=O)(=O)c1cc(Br)cnc1Cl.
What is the InChIKey of methyl 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]-4-methylpentanoate?
The InChIKey is CGEVYSPJXDDONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O4S/c1-7(2)4-9(12(17)20-3)16-21(18,19)10-5-8(13)6-15-11(10)14/h5-7,9,16H,4H2,1-3H3.
What are the key properties of methyl 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]-4-methylpentanoate?
methyl 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]-4-methylpentanoate has a molecular weight of 399.69 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]-4-methylpentanoate is sourced from PubChem (CID 61060736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).