4-[(2-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid

C13H18BrNO4S — CID 122068939

IUPAC4-[(2-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCc1ccc(Br)c(S(=O)(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C13H18BrNO4S/c1-9-4-5-10(14)11(8-9)20(18,19)15-13(2,3)7-6-12(16)17/h4-5,8,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyFDEXWUHHMRYWCG-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.68
Rot. Bonds6

About 4-[(2-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid

4-[(2-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 122068939) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 4-[(2-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(2-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID122068939
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name4-[(2-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCc1ccc(Br)c(S(=O)(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C13H18BrNO4S/c1-9-4-5-10(14)11(8-9)20(18,19)15-13(2,3)7-6-12(16)17/h4-5,8,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyFDEXWUHHMRYWCG-UHFFFAOYSA-N
XLogP2.68
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-chloro-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068940
4-[(3-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068864
4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 106605335
4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82766558
4-methyl-4-[(4-methylphenyl)methylsulfonylamino]pentanoic acid
CID 122068751
4-[(5-bromo-3-pyridinyl)sulfonylamino]-4-methylpentanoic acid
CID 62043738
4-[(2,6-dichlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 62044183
2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-ethylbutanoic acid
CID 79807344
4-[(3-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid
CID 122068883
4-[[4-(dimethylamino)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 122068851
3-[(2-bromo-5-methylphenyl)sulfamoyl]propanoic acid
CID 82760976
4-[(2,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 62044588

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(2-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid (CID 122068939) is 4-[(2-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(2-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(2-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid is Cc1ccc(Br)c(S(=O)(=O)NC(C)(C)CCC(=O)O)c1.
What is the InChIKey of 4-[(2-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is FDEXWUHHMRYWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-9-4-5-10(14)11(8-9)20(18,19)15-13(2,3)7-6-12(16)17/h4-5,8,15H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 4-[(2-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
4-[(2-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 364.26 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122068939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).