3-[[(5-bromo-2-methylphenyl)sulfonylamino]methyl]pentanoic acid

C13H18BrNO4S — CID 81066818

IUPAC3-[[(5-bromo-2-methylphenyl)sulfonylamino]methyl]pentanoic acid
SMILESCCC(CNS(=O)(=O)c1cc(Br)ccc1C)CC(=O)O
InChIInChI=1S/C13H18BrNO4S/c1-3-10(6-13(16)17)8-15-20(18,19)12-7-11(14)5-4-9(12)2/h4-5,7,10,15H,3,6,8H2,1-2H3,(H,16,17)
InChIKeyHSDPLHFOHSLCQC-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.54
Rot. Bonds7

About 3-[[(5-bromo-2-methylphenyl)sulfonylamino]methyl]pentanoic acid

3-[[(5-bromo-2-methylphenyl)sulfonylamino]methyl]pentanoic acid (PubChem CID 81066818) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 3-[[(5-bromo-2-methylphenyl)sulfonylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(5-bromo-2-methylphenyl)sulfonylamino]methyl]pentanoic acid
PubChem CID81066818
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name3-[[(5-bromo-2-methylphenyl)sulfonylamino]methyl]pentanoic acid
SMILESCCC(CNS(=O)(=O)c1cc(Br)ccc1C)CC(=O)O
InChIInChI=1S/C13H18BrNO4S/c1-3-10(6-13(16)17)8-15-20(18,19)12-7-11(14)5-4-9(12)2/h4-5,7,10,15H,3,6,8H2,1-2H3,(H,16,17)
InChIKeyHSDPLHFOHSLCQC-UHFFFAOYSA-N
XLogP2.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid
CID 81320151
2-[(5-bromo-2-methylphenyl)sulfonylamino]acetic acid
CID 43240842
5-bromo-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 8777819
5-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzenesulfonamide
CID 83029794
5-bromo-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102697631
3-[[(4-cyano-2-methylphenyl)sulfonylamino]methyl]pentanoic acid
CID 104936574
5-bromo-2-methyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83147355
5-bromo-2-methyl-N-[2-(methylamino)propyl]benzenesulfonamide
CID 120824478
5-bromo-N-[(2R)-2-(ethylamino)propyl]-2-methylbenzenesulfonamide;hydrochloride
CID 120665143
3-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]pentanoic acid
CID 81066352
5-bromo-N-(2-cyclopropylpropyl)-2-methylbenzenesulfonamide
CID 113226818
5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
CID 115455427

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromo-2-methylphenyl)sulfonylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[(5-bromo-2-methylphenyl)sulfonylamino]methyl]pentanoic acid (CID 81066818) is 3-[[(5-bromo-2-methylphenyl)sulfonylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(5-bromo-2-methylphenyl)sulfonylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(5-bromo-2-methylphenyl)sulfonylamino]methyl]pentanoic acid is CCC(CNS(=O)(=O)c1cc(Br)ccc1C)CC(=O)O.
What is the InChIKey of 3-[[(5-bromo-2-methylphenyl)sulfonylamino]methyl]pentanoic acid?
The InChIKey is HSDPLHFOHSLCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-3-10(6-13(16)17)8-15-20(18,19)12-7-11(14)5-4-9(12)2/h4-5,7,10,15H,3,6,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[[(5-bromo-2-methylphenyl)sulfonylamino]methyl]pentanoic acid?
3-[[(5-bromo-2-methylphenyl)sulfonylamino]methyl]pentanoic acid has a molecular weight of 364.26 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromo-2-methylphenyl)sulfonylamino]methyl]pentanoic acid is sourced from PubChem (CID 81066818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).