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

C8H9Br2NO4S2 — CID 60652067

IUPACmethyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1cc(Br)sc1Br
InChIInChI=1S/C8H9Br2NO4S2/c1-15-7(12)2-3-11-17(13,14)5-4-6(9)16-8(5)10/h4,11H,2-3H2,1H3
InChIKeyLQLWVLPHVJXRTD-UHFFFAOYSA-N
MW407.11 g/mol
LogP2.11
Rot. Bonds5

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

methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]propanoate (PubChem CID 60652067) has the molecular formula C8H9Br2NO4S2 and a molecular weight of 407.11 g/mol. Its IUPAC name is methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]propanoate
PubChem CID60652067
Molecular FormulaC8H9Br2NO4S2
Molecular Weight407.11 g/mol
Exact Mass404.83
IUPAC Namemethyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1cc(Br)sc1Br
InChIInChI=1S/C8H9Br2NO4S2/c1-15-7(12)2-3-11-17(13,14)5-4-6(9)16-8(5)10/h4,11H,2-3H2,1H3
InChIKeyLQLWVLPHVJXRTD-UHFFFAOYSA-N
XLogP2.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.11
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-[(2,5-dibromothiophen-3-yl)sulfonylamino]hexanoate
CID 43405597
5-bromo-4-[(3-methoxy-3-oxopropyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43665900
2,5-dibromo-N-propylthiophene-3-sulfonamide
CID 43212966
2,5-dibromo-N-(4-hydroxybutyl)thiophene-3-sulfonamide
CID 106843930
(2S)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methoxy-4-oxobutanoic acid
CID 61141773
5-bromo-2-fluoro-3-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 43665893
5-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methylpentanoic acid
CID 82683979
methyl 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxypropanoate
CID 43624311
3-bromo-5-[(3-methoxy-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 81475979
2,5-dibromo-N-(2-hydroxy-2-methylbutyl)thiophene-3-sulfonamide
CID 65113447
methyl 3-[(2-methoxyphenyl)sulfonylamino]propanoate
CID 60639551
2-[(2,5-dibromothiophen-3-yl)sulfonylamino]oxyacetic acid
CID 60661178

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]propanoate (CID 60652067) is methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]propanoate is COC(=O)CCNS(=O)(=O)c1cc(Br)sc1Br.
What is the InChIKey of methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]propanoate?
The InChIKey is LQLWVLPHVJXRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br2NO4S2/c1-15-7(12)2-3-11-17(13,14)5-4-6(9)16-8(5)10/h4,11H,2-3H2,1H3.
What are the key properties of methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]propanoate?
methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]propanoate has a molecular weight of 407.11 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]propanoate is sourced from PubChem (CID 60652067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).