methyl 6-[(2-bromo-4-methylphenyl)sulfonylamino]hexanoate

C14H20BrNO4S — CID 43423584

IUPACmethyl 6-[(2-bromo-4-methylphenyl)sulfonylamino]hexanoate
SMILESCOC(=O)CCCCCNS(=O)(=O)c1ccc(C)cc1Br
InChIInChI=1S/C14H20BrNO4S/c1-11-7-8-13(12(15)10-11)21(18,19)16-9-5-3-4-6-14(17)20-2/h7-8,10,16H,3-6,9H2,1-2H3
InChIKeyAZMVJWJTGQZDBS-UHFFFAOYSA-N
MW378.29 g/mol
LogP2.77
Rot. Bonds8

About methyl 6-[(2-bromo-4-methylphenyl)sulfonylamino]hexanoate

methyl 6-[(2-bromo-4-methylphenyl)sulfonylamino]hexanoate (PubChem CID 43423584) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is methyl 6-[(2-bromo-4-methylphenyl)sulfonylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(2-bromo-4-methylphenyl)sulfonylamino]hexanoate
PubChem CID43423584
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Namemethyl 6-[(2-bromo-4-methylphenyl)sulfonylamino]hexanoate
SMILESCOC(=O)CCCCCNS(=O)(=O)c1ccc(C)cc1Br
InChIInChI=1S/C14H20BrNO4S/c1-11-7-8-13(12(15)10-11)21(18,19)16-9-5-3-4-6-14(17)20-2/h7-8,10,16H,3-6,9H2,1-2H3
InChIKeyAZMVJWJTGQZDBS-UHFFFAOYSA-N
XLogP2.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate
CID 61060420
methyl 6-[(2,5-dibromothiophen-3-yl)sulfonylamino]hexanoate
CID 43405597
2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115486665
2-bromo-N-[2-(2-methoxyethylamino)ethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 120717896
methyl 6-[(2,5-dichlorothiophen-3-yl)sulfonylamino]hexanoate
CID 43405598
methyl 7-(benzenesulfonamido)heptanoate
CID 31847638
2-bromo-4-methyl-N-(3-phenylpropyl)benzenesulfonamide
CID 55573437
2-bromo-N-(2-methoxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 115650768
2-bromo-N-(2-cyclopentyloxyethyl)-4-methylbenzenesulfonamide
CID 61059078
methyl 6-[(3,5-difluorophenyl)sulfonylamino]hexanoate
CID 43409144
2-bromo-N-(2-methoxypropyl)-4-methylbenzenesulfonamide
CID 102697677
methyl 6-(thiophen-2-ylsulfonylamino)hexanoate
CID 43404961

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-bromo-4-methylphenyl)sulfonylamino]hexanoate?
The IUPAC name of methyl 6-[(2-bromo-4-methylphenyl)sulfonylamino]hexanoate (CID 43423584) is methyl 6-[(2-bromo-4-methylphenyl)sulfonylamino]hexanoate.
What is the SMILES notation for methyl 6-[(2-bromo-4-methylphenyl)sulfonylamino]hexanoate?
The canonical SMILES for methyl 6-[(2-bromo-4-methylphenyl)sulfonylamino]hexanoate is COC(=O)CCCCCNS(=O)(=O)c1ccc(C)cc1Br.
What is the InChIKey of methyl 6-[(2-bromo-4-methylphenyl)sulfonylamino]hexanoate?
The InChIKey is AZMVJWJTGQZDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-11-7-8-13(12(15)10-11)21(18,19)16-9-5-3-4-6-14(17)20-2/h7-8,10,16H,3-6,9H2,1-2H3.
What are the key properties of methyl 6-[(2-bromo-4-methylphenyl)sulfonylamino]hexanoate?
methyl 6-[(2-bromo-4-methylphenyl)sulfonylamino]hexanoate has a molecular weight of 378.29 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-bromo-4-methylphenyl)sulfonylamino]hexanoate is sourced from PubChem (CID 43423584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).