4-[(5-bromothiophen-2-yl)sulfonyl-methylamino]butanoic acid

C9H12BrNO4S2 — CID 43090805

IUPAC4-[(5-bromothiophen-2-yl)sulfonyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C9H12BrNO4S2/c1-11(6-2-3-8(12)13)17(14,15)9-5-4-7(10)16-9/h4-5H,2-3,6H2,1H3,(H,12,13)
InChIKeyMJOYAGFVGYHSDS-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.00
Rot. Bonds6

About 4-[(5-bromothiophen-2-yl)sulfonyl-methylamino]butanoic acid

4-[(5-bromothiophen-2-yl)sulfonyl-methylamino]butanoic acid (PubChem CID 43090805) has the molecular formula C9H12BrNO4S2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)sulfonyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)sulfonyl-methylamino]butanoic acid
PubChem CID43090805
Molecular FormulaC9H12BrNO4S2
Molecular Weight342.24 g/mol
Exact Mass340.94
IUPAC Name4-[(5-bromothiophen-2-yl)sulfonyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C9H12BrNO4S2/c1-11(6-2-3-8(12)13)17(14,15)9-5-4-7(10)16-9/h4-5H,2-3,6H2,1H3,(H,12,13)
InChIKeyMJOYAGFVGYHSDS-UHFFFAOYSA-N
XLogP2.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromothiophen-2-yl)sulfonyl-methylcarbamic acid
CID 67189352
3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]propanoic acid
CID 80577302
4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43244916
2-[5-[methyl(pent-4-enyl)sulfamoyl]thiophen-2-yl]acetic acid
CID 104654990
5-bromo-N-ethyl-N-(3-hydroxypropyl)thiophene-2-sulfonamide
CID 115755446
4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid
CID 106605185
4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid
CID 80742566
2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]-N-cyclohexylacetamide
CID 3245023
5-bromo-N-ethyl-N-(2-hydroxyethyl)thiophene-2-sulfonamide
CID 39456166
5-bromo-N-methyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]thiophene-2-sulfonamide
CID 46353490
5-bromo-N-(cyclopentylmethyl)-N-methylthiophene-2-sulfonamide
CID 62067638
4-[2-(5-bromothiophen-2-yl)propanoyl-methylamino]butanoic acid
CID 119173245

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)sulfonyl-methylamino]butanoic acid?
The IUPAC name of 4-[(5-bromothiophen-2-yl)sulfonyl-methylamino]butanoic acid (CID 43090805) is 4-[(5-bromothiophen-2-yl)sulfonyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)sulfonyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)sulfonyl-methylamino]butanoic acid is CN(CCCC(=O)O)S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)sulfonyl-methylamino]butanoic acid?
The InChIKey is MJOYAGFVGYHSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO4S2/c1-11(6-2-3-8(12)13)17(14,15)9-5-4-7(10)16-9/h4-5H,2-3,6H2,1H3,(H,12,13).
What are the key properties of 4-[(5-bromothiophen-2-yl)sulfonyl-methylamino]butanoic acid?
4-[(5-bromothiophen-2-yl)sulfonyl-methylamino]butanoic acid has a molecular weight of 342.24 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)sulfonyl-methylamino]butanoic acid is sourced from PubChem (CID 43090805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).