methyl 6-[(2,5-dibromothiophen-3-yl)sulfonylamino]hexanoate

C11H15Br2NO4S2 — CID 43405597

IUPACmethyl 6-[(2,5-dibromothiophen-3-yl)sulfonylamino]hexanoate
SMILESCOC(=O)CCCCCNS(=O)(=O)c1cc(Br)sc1Br
InChIInChI=1S/C11H15Br2NO4S2/c1-18-10(15)5-3-2-4-6-14-20(16,17)8-7-9(12)19-11(8)13/h7,14H,2-6H2,1H3
InChIKeyJXEHKKIYMMGXHZ-UHFFFAOYSA-N
MW449.19 g/mol
LogP3.28
Rot. Bonds8

About methyl 6-[(2,5-dibromothiophen-3-yl)sulfonylamino]hexanoate

methyl 6-[(2,5-dibromothiophen-3-yl)sulfonylamino]hexanoate (PubChem CID 43405597) has the molecular formula C11H15Br2NO4S2 and a molecular weight of 449.19 g/mol. Its IUPAC name is methyl 6-[(2,5-dibromothiophen-3-yl)sulfonylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(2,5-dibromothiophen-3-yl)sulfonylamino]hexanoate
PubChem CID43405597
Molecular FormulaC11H15Br2NO4S2
Molecular Weight449.19 g/mol
Exact Mass446.88
IUPAC Namemethyl 6-[(2,5-dibromothiophen-3-yl)sulfonylamino]hexanoate
SMILESCOC(=O)CCCCCNS(=O)(=O)c1cc(Br)sc1Br
InChIInChI=1S/C11H15Br2NO4S2/c1-18-10(15)5-3-2-4-6-14-20(16,17)8-7-9(12)19-11(8)13/h7,14H,2-6H2,1H3
InChIKeyJXEHKKIYMMGXHZ-UHFFFAOYSA-N
XLogP3.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.19
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]propanoate
CID 60652067
2,5-dibromo-N-(4-hydroxybutyl)thiophene-3-sulfonamide
CID 106843930
methyl 6-[(2,5-dichlorothiophen-3-yl)sulfonylamino]hexanoate
CID 43405598
methyl 6-[(2-bromo-4-methylphenyl)sulfonylamino]hexanoate
CID 43423584
5-bromo-4-[(3-methoxy-3-oxopropyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43665900
2,5-dibromo-N-propylthiophene-3-sulfonamide
CID 43212966
methyl 5-bromo-4-(pentylsulfamoyl)thiophene-2-carboxylate
CID 37476569
methyl 6-(thiophen-2-ylsulfonylamino)hexanoate
CID 43404961
methyl 6-[(3,5-difluorophenyl)sulfonylamino]hexanoate
CID 43409144
(2S)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methoxy-4-oxobutanoic acid
CID 61141773
methyl 7-(benzenesulfonamido)heptanoate
CID 31847638
2,5-dibromo-N-[3-(cyclopropylamino)propyl]thiophene-3-sulfonamide
CID 43598645

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2,5-dibromothiophen-3-yl)sulfonylamino]hexanoate?
The IUPAC name of methyl 6-[(2,5-dibromothiophen-3-yl)sulfonylamino]hexanoate (CID 43405597) is methyl 6-[(2,5-dibromothiophen-3-yl)sulfonylamino]hexanoate.
What is the SMILES notation for methyl 6-[(2,5-dibromothiophen-3-yl)sulfonylamino]hexanoate?
The canonical SMILES for methyl 6-[(2,5-dibromothiophen-3-yl)sulfonylamino]hexanoate is COC(=O)CCCCCNS(=O)(=O)c1cc(Br)sc1Br.
What is the InChIKey of methyl 6-[(2,5-dibromothiophen-3-yl)sulfonylamino]hexanoate?
The InChIKey is JXEHKKIYMMGXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br2NO4S2/c1-18-10(15)5-3-2-4-6-14-20(16,17)8-7-9(12)19-11(8)13/h7,14H,2-6H2,1H3.
What are the key properties of methyl 6-[(2,5-dibromothiophen-3-yl)sulfonylamino]hexanoate?
methyl 6-[(2,5-dibromothiophen-3-yl)sulfonylamino]hexanoate has a molecular weight of 449.19 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2,5-dibromothiophen-3-yl)sulfonylamino]hexanoate is sourced from PubChem (CID 43405597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).