2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetic acid

C7H8BrNO4S2 — CID 4084133

IUPAC2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C7H8BrNO4S2/c1-9(4-6(10)11)15(12,13)7-3-2-5(8)14-7/h2-3H,4H2,1H3,(H,10,11)
InChIKeyYGQMCSUBRSQODB-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.22
Rot. Bonds4

About 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetic acid

2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetic acid (PubChem CID 4084133) has the molecular formula C7H8BrNO4S2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetic acid
PubChem CID4084133
Molecular FormulaC7H8BrNO4S2
Molecular Weight314.18 g/mol
Exact Mass312.91
IUPAC Name2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C7H8BrNO4S2/c1-9(4-6(10)11)15(12,13)7-3-2-5(8)14-7/h2-3H,4H2,1H3,(H,10,11)
InChIKeyYGQMCSUBRSQODB-UHFFFAOYSA-N
XLogP1.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetic acid?
The IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetic acid (CID 4084133) is 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetic acid?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetic acid is CN(CC(=O)O)S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetic acid?
The InChIKey is YGQMCSUBRSQODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO4S2/c1-9(4-6(10)11)15(12,13)7-3-2-5(8)14-7/h2-3H,4H2,1H3,(H,10,11).
What are the key properties of 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetic acid?
2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetic acid has a molecular weight of 314.18 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetic acid is sourced from PubChem (CID 4084133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).