3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid

C13H17Br2NO4S — CID 81320151

IUPAC3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid
SMILESCCC(CNS(=O)(=O)c1cc(Br)c(C)cc1Br)CC(=O)O
InChIInChI=1S/C13H17Br2NO4S/c1-3-9(5-13(17)18)7-16-21(19,20)12-6-10(14)8(2)4-11(12)15/h4,6,9,16H,3,5,7H2,1-2H3,(H,17,18)
InChIKeyNOPFYQIEGACLLI-UHFFFAOYSA-N
MW443.16 g/mol
LogP3.30
Rot. Bonds7

About 3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid

3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid (PubChem CID 81320151) has the molecular formula C13H17Br2NO4S and a molecular weight of 443.16 g/mol. Its IUPAC name is 3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid
PubChem CID81320151
Molecular FormulaC13H17Br2NO4S
Molecular Weight443.16 g/mol
Exact Mass440.92
IUPAC Name3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid
SMILESCCC(CNS(=O)(=O)c1cc(Br)c(C)cc1Br)CC(=O)O
InChIInChI=1S/C13H17Br2NO4S/c1-3-9(5-13(17)18)7-16-21(19,20)12-6-10(14)8(2)4-11(12)15/h4,6,9,16H,3,5,7H2,1-2H3,(H,17,18)
InChIKeyNOPFYQIEGACLLI-UHFFFAOYSA-N
XLogP3.30
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.16
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(5-bromo-2-methylphenyl)sulfonylamino]methyl]pentanoic acid
CID 81066818
2,5-dibromo-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 83030925
3-[[(4-cyano-2-methylphenyl)sulfonylamino]methyl]pentanoic acid
CID 104936574
2,5-dibromo-N-(2-hydroxypentyl)-4-methylbenzenesulfonamide
CID 115754515
2,5-dibromo-N-(2-ethoxypropyl)-4-methylbenzenesulfonamide
CID 113258209
2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide
CID 80708425
2,5-dibromo-N-(2,3-dimethylbutyl)-4-methylbenzenesulfonamide
CID 81424081
(2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid
CID 81327907
2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide
CID 81327843
2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 81327832
3-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]pentanoic acid
CID 81066352
5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide
CID 51860913

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid (CID 81320151) is 3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid is CCC(CNS(=O)(=O)c1cc(Br)c(C)cc1Br)CC(=O)O.
What is the InChIKey of 3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid?
The InChIKey is NOPFYQIEGACLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO4S/c1-3-9(5-13(17)18)7-16-21(19,20)12-6-10(14)8(2)4-11(12)15/h4,6,9,16H,3,5,7H2,1-2H3,(H,17,18).
What are the key properties of 3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid?
3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid has a molecular weight of 443.16 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid is sourced from PubChem (CID 81320151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).