methyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate

C8H10BrNO4S2 — CID 43406475

IUPACmethyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C8H10BrNO4S2/c1-10(5-7(11)14-2)16(12,13)8-4-3-6(9)15-8/h3-4H,5H2,1-2H3
InChIKeyQTUFKKMCBVFHNE-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.30
Rot. Bonds4

About methyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate

methyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate (PubChem CID 43406475) has the molecular formula C8H10BrNO4S2 and a molecular weight of 328.21 g/mol. Its IUPAC name is methyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate
PubChem CID43406475
Molecular FormulaC8H10BrNO4S2
Molecular Weight328.21 g/mol
Exact Mass326.92
IUPAC Namemethyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C8H10BrNO4S2/c1-10(5-7(11)14-2)16(12,13)8-4-3-6(9)15-8/h3-4H,5H2,1-2H3
InChIKeyQTUFKKMCBVFHNE-UHFFFAOYSA-N
XLogP1.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate?
The IUPAC name of methyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate (CID 43406475) is methyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate?
The canonical SMILES for methyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate is COC(=O)CN(C)S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of methyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate?
The InChIKey is QTUFKKMCBVFHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO4S2/c1-10(5-7(11)14-2)16(12,13)8-4-3-6(9)15-8/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate?
methyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate has a molecular weight of 328.21 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 43406475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).