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

C9H12BrNO4S2 — CID 54983054

IUPACethyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C9H12BrNO4S2/c1-3-15-8(12)6-11(2)17(13,14)9-5-4-7(10)16-9/h4-5H,3,6H2,1-2H3
InChIKeyFEBHSBCTNTWNEJ-UHFFFAOYSA-N
MW342.24 g/mol
LogP1.69
Rot. Bonds5

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

ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate (PubChem CID 54983054) has the molecular formula C9H12BrNO4S2 and a molecular weight of 342.24 g/mol. Its IUPAC name is ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate
PubChem CID54983054
Molecular FormulaC9H12BrNO4S2
Molecular Weight342.24 g/mol
Exact Mass340.94
IUPAC Nameethyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C9H12BrNO4S2/c1-3-15-8(12)6-11(2)17(13,14)9-5-4-7(10)16-9/h4-5H,3,6H2,1-2H3
InChIKeyFEBHSBCTNTWNEJ-UHFFFAOYSA-N
XLogP1.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate?
The IUPAC name of ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate (CID 54983054) is ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate is CCOC(=O)CN(C)S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate?
The InChIKey is FEBHSBCTNTWNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO4S2/c1-3-15-8(12)6-11(2)17(13,14)9-5-4-7(10)16-9/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate?
ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate has a molecular weight of 342.24 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 54983054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).