(2S)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid

C12H15Br2NO4S2 — CID 81319444

IUPAC(2S)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NS(=O)(=O)c1cc(Br)c(C)cc1Br)C(=O)O
InChIInChI=1S/C12H15Br2NO4S2/c1-7-5-9(14)11(6-8(7)13)21(18,19)15-10(12(16)17)3-4-20-2/h5-6,10,15H,3-4H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyNSTXOOLDXLYOIG-JTQLQIEISA-N
MW461.20 g/mol
LogP3.00
Rot. Bonds7

About (2S)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 81319444) has the molecular formula C12H15Br2NO4S2 and a molecular weight of 461.20 g/mol. Its IUPAC name is (2S)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID81319444
Molecular FormulaC12H15Br2NO4S2
Molecular Weight461.20 g/mol
Exact Mass458.88
IUPAC Name(2S)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NS(=O)(=O)c1cc(Br)c(C)cc1Br)C(=O)O
InChIInChI=1S/C12H15Br2NO4S2/c1-7-5-9(14)11(6-8(7)13)21(18,19)15-10(12(16)17)3-4-20-2/h5-6,10,15H,3-4H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyNSTXOOLDXLYOIG-JTQLQIEISA-N
XLogP3.00
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.20
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid
CID 81327907
(2R)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906676
(2R)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906673
2-[(4-bromo-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 116527289
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
(2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 2121600
2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43084186
2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43235784
(2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906681
2-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43091490
(2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906639
2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-N-ethylpropanamide
CID 80708583

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid (CID 81319444) is (2S)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NS(=O)(=O)c1cc(Br)c(C)cc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is NSTXOOLDXLYOIG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15Br2NO4S2/c1-7-5-9(14)11(6-8(7)13)21(18,19)15-10(12(16)17)3-4-20-2/h5-6,10,15H,3-4H2,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 461.20 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 81319444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).