methyl 2-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-3-methylbutanoate

C11H14BrClN2O4S — CID 3863990

IUPACmethyl 2-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1cnc(Cl)c(Br)c1)C(C)C
InChIInChI=1S/C11H14BrClN2O4S/c1-6(2)9(11(16)19-3)15-20(17,18)7-4-8(12)10(13)14-5-7/h4-6,9,15H,1-3H3
InChIKeyWVBNMLWEEXGZKX-UHFFFAOYSA-N
MW385.67 g/mol
LogP1.97
Rot. Bonds5

About methyl 2-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-3-methylbutanoate

methyl 2-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-3-methylbutanoate (PubChem CID 3863990) has the molecular formula C11H14BrClN2O4S and a molecular weight of 385.67 g/mol. Its IUPAC name is methyl 2-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-3-methylbutanoate
PubChem CID3863990
Molecular FormulaC11H14BrClN2O4S
Molecular Weight385.67 g/mol
Exact Mass383.95
IUPAC Namemethyl 2-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1cnc(Cl)c(Br)c1)C(C)C
InChIInChI=1S/C11H14BrClN2O4S/c1-6(2)9(11(16)19-3)15-20(17,18)7-4-8(12)10(13)14-5-7/h4-6,9,15H,1-3H3
InChIKeyWVBNMLWEEXGZKX-UHFFFAOYSA-N
XLogP1.97
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.67
LogP ≤ 51.97
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

5-bromo-6-chloro-N-propan-2-ylpyridine-3-sulfonamide
CID 826872
5-bromo-6-chloro-N-[(2R)-3,3-dimethylbutan-2-yl]pyridine-3-sulfonamide
CID 74224289
methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 3680646
methyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 43452042
methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonylamino]-3-methylbutanoate
CID 43455982
methyl (2S)-2-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonylamino]-3-methylbutanoate
CID 64607131
5-bromo-6-chloro-N'-(4-methylphenyl)sulfonylpyridine-3-sulfonohydrazide
CID 4730121
methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 81440799
methyl 2-[(6-chloro-3-pyridinyl)sulfonylamino]-3-methylpentanoate
CID 60639366
methyl 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-3-methylbutanoate
CID 114172524
methyl 2-[(2-chloro-4-pyridinyl)sulfonylamino]-3-methylpentanoate
CID 61046444
5-bromo-6-chloro-N-(3-propan-2-yloxypropyl)pyridine-3-sulfonamide
CID 5009141

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-3-methylbutanoate (CID 3863990) is methyl 2-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-3-methylbutanoate is COC(=O)C(NS(=O)(=O)c1cnc(Cl)c(Br)c1)C(C)C.
What is the InChIKey of methyl 2-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is WVBNMLWEEXGZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2O4S/c1-6(2)9(11(16)19-3)15-20(17,18)7-4-8(12)10(13)14-5-7/h4-6,9,15H,1-3H3.
What are the key properties of methyl 2-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-3-methylbutanoate?
methyl 2-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 385.67 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 3863990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).