2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid

C11H14BrNO4S2 — CID 43084186

IUPAC2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C11H14BrNO4S2/c1-18-6-5-10(11(14)15)13-19(16,17)9-4-2-3-8(12)7-9/h2-4,7,10,13H,5-6H2,1H3,(H,14,15)
InChIKeyFXBCIGRTMZLNCG-UHFFFAOYSA-N
MW368.27 g/mol
LogP1.93
Rot. Bonds7

About 2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid

2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 43084186) has the molecular formula C11H14BrNO4S2 and a molecular weight of 368.27 g/mol. Its IUPAC name is 2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID43084186
Molecular FormulaC11H14BrNO4S2
Molecular Weight368.27 g/mol
Exact Mass366.95
IUPAC Name2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C11H14BrNO4S2/c1-18-6-5-10(11(14)15)13-19(16,17)9-4-2-3-8(12)7-9/h2-4,7,10,13H,5-6H2,1H3,(H,14,15)
InChIKeyFXBCIGRTMZLNCG-UHFFFAOYSA-N
XLogP1.93
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 3485177
(2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid
CID 29043830
2-[(4-bromo-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 116527289
(2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid
CID 2055040
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
(2S)-2-[(3-bromophenyl)sulfonylamino]octanedioic acid
CID 90926104
5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methoxybenzoic acid
CID 102552943
2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43294298
(2R)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906676
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 3153126
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 35767120
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid (CID 43084186) is 2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid is CSCCC(NS(=O)(=O)c1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is FXBCIGRTMZLNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S2/c1-18-6-5-10(11(14)15)13-19(16,17)9-4-2-3-8(12)7-9/h2-4,7,10,13H,5-6H2,1H3,(H,14,15).
What are the key properties of 2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 368.27 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43084186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).