4-[(3-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid

C13H18BrNO4S — CID 122068864

IUPAC4-[(3-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCc1cc(Br)cc(S(=O)(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C13H18BrNO4S/c1-9-6-10(14)8-11(7-9)20(18,19)15-13(2,3)5-4-12(16)17/h6-8,15H,4-5H2,1-3H3,(H,16,17)
InChIKeyPTEUSASSGOUYCE-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.68
Rot. Bonds6

About 4-[(3-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid

4-[(3-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 122068864) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 4-[(3-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(3-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID122068864
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name4-[(3-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCc1cc(Br)cc(S(=O)(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C13H18BrNO4S/c1-9-6-10(14)8-11(7-9)20(18,19)15-13(2,3)5-4-12(16)17/h6-8,15H,4-5H2,1-3H3,(H,16,17)
InChIKeyPTEUSASSGOUYCE-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-[(5-bromo-3-pyridinyl)sulfonylamino]-4-methylpentanoic acid
CID 62043738
4-[(2-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068939
3-[(3-bromo-5-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071519
4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 106605335
4-[(2-chloro-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068940
4-[[4-(dimethylamino)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 122068851
4-(furan-3-ylsulfonylamino)-4-methylpentanoic acid
CID 122068780
4-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068903
3-(3-bromo-5-methylanilino)propanoic acid
CID 107583064
4-[(4-fluoro-3-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068854
4-methyl-4-[(4-methylphenyl)methylsulfonylamino]pentanoic acid
CID 122068751
4-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068833

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(3-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid (CID 122068864) is 4-[(3-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(3-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(3-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid is Cc1cc(Br)cc(S(=O)(=O)NC(C)(C)CCC(=O)O)c1.
What is the InChIKey of 4-[(3-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is PTEUSASSGOUYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-9-6-10(14)8-11(7-9)20(18,19)15-13(2,3)5-4-12(16)17/h6-8,15H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 4-[(3-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
4-[(3-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-[(3-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122068864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).