methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]acetate

C8H9Br2NO4S2 — CID 43406488

IUPACmethyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1cc(Br)sc1Br
InChIInChI=1S/C8H9Br2NO4S2/c1-11(4-7(12)15-2)17(13,14)5-3-6(9)16-8(5)10/h3H,4H2,1-2H3
InChIKeyJLCCRXBUVHBMQT-UHFFFAOYSA-N
MW407.11 g/mol
LogP2.07
Rot. Bonds4

About methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]acetate

methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]acetate (PubChem CID 43406488) has the molecular formula C8H9Br2NO4S2 and a molecular weight of 407.11 g/mol. Its IUPAC name is methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]acetate
PubChem CID43406488
Molecular FormulaC8H9Br2NO4S2
Molecular Weight407.11 g/mol
Exact Mass404.83
IUPAC Namemethyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1cc(Br)sc1Br
InChIInChI=1S/C8H9Br2NO4S2/c1-11(4-7(12)15-2)17(13,14)5-3-6(9)16-8(5)10/h3H,4H2,1-2H3
InChIKeyJLCCRXBUVHBMQT-UHFFFAOYSA-N
XLogP2.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.11
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]acetate?
The IUPAC name of methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]acetate (CID 43406488) is methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]acetate?
The canonical SMILES for methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]acetate is COC(=O)CN(C)S(=O)(=O)c1cc(Br)sc1Br.
What is the InChIKey of methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]acetate?
The InChIKey is JLCCRXBUVHBMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br2NO4S2/c1-11(4-7(12)15-2)17(13,14)5-3-6(9)16-8(5)10/h3H,4H2,1-2H3.
What are the key properties of methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]acetate?
methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]acetate has a molecular weight of 407.11 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 43406488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).