2-[(4-bromo-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid

C11H13BrFNO4S2 — CID 116527289

IUPAC2-[(4-bromo-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1ccc(Br)cc1F)C(=O)O
InChIInChI=1S/C11H13BrFNO4S2/c1-19-5-4-9(11(15)16)14-20(17,18)10-3-2-7(12)6-8(10)13/h2-3,6,9,14H,4-5H2,1H3,(H,15,16)
InChIKeyMWADEAUAMLYGTL-UHFFFAOYSA-N
MW386.26 g/mol
LogP2.07
Rot. Bonds7

About 2-[(4-bromo-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid

2-[(4-bromo-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 116527289) has the molecular formula C11H13BrFNO4S2 and a molecular weight of 386.26 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID116527289
Molecular FormulaC11H13BrFNO4S2
Molecular Weight386.26 g/mol
Exact Mass384.95
IUPAC Name2-[(4-bromo-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1ccc(Br)cc1F)C(=O)O
InChIInChI=1S/C11H13BrFNO4S2/c1-19-5-4-9(11(15)16)14-20(17,18)10-3-2-7(12)6-8(10)13/h2-3,6,9,14H,4-5H2,1H3,(H,15,16)
InChIKeyMWADEAUAMLYGTL-UHFFFAOYSA-N
XLogP2.07
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.26
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43091490
(2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906639
(2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]pentanoic acid
CID 104934862
(2R)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906676
2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43084186
(2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 2121600
(2R)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906673
(2S)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 81319444
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 35767120
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 63287865
2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43235784
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid (CID 116527289) is 2-[(4-bromo-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid is CSCCC(NS(=O)(=O)c1ccc(Br)cc1F)C(=O)O.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is MWADEAUAMLYGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO4S2/c1-19-5-4-9(11(15)16)14-20(17,18)10-3-2-7(12)6-8(10)13/h2-3,6,9,14H,4-5H2,1H3,(H,15,16).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
2-[(4-bromo-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 386.26 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 116527289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).