2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

C9H12BrNO4S3 — CID 43235784

IUPAC2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1ccc(Br)s1)C(=O)O
InChIInChI=1S/C9H12BrNO4S3/c1-16-5-4-6(9(12)13)11-18(14,15)8-3-2-7(10)17-8/h2-3,6,11H,4-5H2,1H3,(H,12,13)
InChIKeyUUOIUOHDUDDFJG-UHFFFAOYSA-N
MW374.30 g/mol
LogP2.00
Rot. Bonds7

About 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 43235784) has the molecular formula C9H12BrNO4S3 and a molecular weight of 374.30 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID43235784
Molecular FormulaC9H12BrNO4S3
Molecular Weight374.30 g/mol
Exact Mass372.91
IUPAC Name2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1ccc(Br)s1)C(=O)O
InChIInChI=1S/C9H12BrNO4S3/c1-16-5-4-6(9(12)13)11-18(14,15)8-3-2-7(10)17-8/h2-3,6,11H,4-5H2,1H3,(H,12,13)
InChIKeyUUOIUOHDUDDFJG-UHFFFAOYSA-N
XLogP2.00
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 61144815
2-[(5-bromothiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244964
(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 114165907
(2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935678
(2R)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906673
2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43084186
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
2-[(4-bromo-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 116527289
(2R)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906676
(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 113353088
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 35767120

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (CID 43235784) is 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is CSCCC(NS(=O)(=O)c1ccc(Br)s1)C(=O)O.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is UUOIUOHDUDDFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO4S3/c1-16-5-4-6(9(12)13)11-18(14,15)8-3-2-7(10)17-8/h2-3,6,11H,4-5H2,1H3,(H,12,13).
What are the key properties of 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 374.30 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43235784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).