ethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]hexanoate

C12H17Br2NO4S2 — CID 3860859

IUPACethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]hexanoate
SMILESCCCCC(NS(=O)(=O)c1cc(Br)c(Br)s1)C(=O)OCC
InChIInChI=1S/C12H17Br2NO4S2/c1-3-5-6-9(12(16)19-4-2)15-21(17,18)10-7-8(13)11(14)20-10/h7,9,15H,3-6H2,1-2H3
InChIKeyYWGYGNHOSPIVCX-UHFFFAOYSA-N
MW463.21 g/mol
LogP3.67
Rot. Bonds8

About ethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]hexanoate

ethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]hexanoate (PubChem CID 3860859) has the molecular formula C12H17Br2NO4S2 and a molecular weight of 463.21 g/mol. Its IUPAC name is ethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]hexanoate.

Molecular Properties

Compound Nameethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]hexanoate
PubChem CID3860859
Molecular FormulaC12H17Br2NO4S2
Molecular Weight463.21 g/mol
Exact Mass460.90
IUPAC Nameethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]hexanoate
SMILESCCCCC(NS(=O)(=O)c1cc(Br)c(Br)s1)C(=O)OCC
InChIInChI=1S/C12H17Br2NO4S2/c1-3-5-6-9(12(16)19-4-2)15-21(17,18)10-7-8(13)11(14)20-10/h7,9,15H,3-6H2,1-2H3
InChIKeyYWGYGNHOSPIVCX-UHFFFAOYSA-N
XLogP3.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.21
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 1-[(5-bromo-2-thienyl)sulfonyl]piperidine-2-carboxylate
CID 4429026
methyl (2S,3S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylpentanoate
CID 21356110
Methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylpentanoate
CID 22500743
ethyl (2R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-2-carboxylate
CID 1034160
ethyl (2S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-2-carboxylate
CID 1034161
Methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate
CID 3514974
Methyl 3-cyclohexyl-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoate
CID 3575655
Ethyl 2-(thiophen-2-ylsulfonylamino)hexanoate
CID 3675858
Propan-2-yl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3722053
Butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetate
CID 3739723
Tert-butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3753527
Ethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetate
CID 3759616

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]hexanoate?
The IUPAC name of ethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]hexanoate (CID 3860859) is ethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]hexanoate.
What is the SMILES notation for ethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]hexanoate?
The canonical SMILES for ethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]hexanoate is CCCCC(NS(=O)(=O)c1cc(Br)c(Br)s1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]hexanoate?
The InChIKey is YWGYGNHOSPIVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO4S2/c1-3-5-6-9(12(16)19-4-2)15-21(17,18)10-7-8(13)11(14)20-10/h7,9,15H,3-6H2,1-2H3.
What are the key properties of ethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]hexanoate?
ethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]hexanoate has a molecular weight of 463.21 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]hexanoate is sourced from PubChem (CID 3860859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).