5-(4-bromo-2-methyl-6-sulfamoylphenoxy)pentanoic acid

C12H16BrNO5S — CID 63214399

IUPAC5-(4-bromo-2-methyl-6-sulfamoylphenoxy)pentanoic acid
SMILESCc1cc(Br)cc(S(N)(=O)=O)c1OCCCCC(=O)O
InChIInChI=1S/C12H16BrNO5S/c1-8-6-9(13)7-10(20(14,17)18)12(8)19-5-3-2-4-11(15)16/h6-7H,2-5H2,1H3,(H,15,16)(H2,14,17,18)
InChIKeyPAKGKVOICORDAS-UHFFFAOYSA-N
MW366.23 g/mol
LogP2.04
Rot. Bonds7

About 5-(4-bromo-2-methyl-6-sulfamoylphenoxy)pentanoic acid

5-(4-bromo-2-methyl-6-sulfamoylphenoxy)pentanoic acid (PubChem CID 63214399) has the molecular formula C12H16BrNO5S and a molecular weight of 366.23 g/mol. Its IUPAC name is 5-(4-bromo-2-methyl-6-sulfamoylphenoxy)pentanoic acid.

Molecular Properties

Compound Name5-(4-bromo-2-methyl-6-sulfamoylphenoxy)pentanoic acid
PubChem CID63214399
Molecular FormulaC12H16BrNO5S
Molecular Weight366.23 g/mol
Exact Mass364.99
IUPAC Name5-(4-bromo-2-methyl-6-sulfamoylphenoxy)pentanoic acid
SMILESCc1cc(Br)cc(S(N)(=O)=O)c1OCCCCC(=O)O
InChIInChI=1S/C12H16BrNO5S/c1-8-6-9(13)7-10(20(14,17)18)12(8)19-5-3-2-4-11(15)16/h6-7H,2-5H2,1H3,(H,15,16)(H2,14,17,18)
InChIKeyPAKGKVOICORDAS-UHFFFAOYSA-N
XLogP2.04
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide
CID 63214533
4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid
CID 43351509
2-(4-bromo-2-methyl-6-sulfamoylphenoxy)-N-ethylacetamide
CID 82915317
2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride
CID 82921454
2-(4-bromo-2-methyl-6-sulfamoylphenoxy)-N-propan-2-ylacetamide
CID 82915401
5-bromo-2-but-2-ynoxy-3-methylbenzenesulfonamide
CID 82914496
5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzenesulfonamide
CID 82915970
5-(4-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid
CID 43123552
5-(4-methyl-2-sulfamoylphenoxy)pentanoic acid
CID 43342428
5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid
CID 28971752
5-bromo-2-(2-imidazol-1-ylethoxy)-3-methylbenzenesulfonamide
CID 82914576
5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
CID 58759064

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-methyl-6-sulfamoylphenoxy)pentanoic acid?
The IUPAC name of 5-(4-bromo-2-methyl-6-sulfamoylphenoxy)pentanoic acid (CID 63214399) is 5-(4-bromo-2-methyl-6-sulfamoylphenoxy)pentanoic acid.
What is the SMILES notation for 5-(4-bromo-2-methyl-6-sulfamoylphenoxy)pentanoic acid?
The canonical SMILES for 5-(4-bromo-2-methyl-6-sulfamoylphenoxy)pentanoic acid is Cc1cc(Br)cc(S(N)(=O)=O)c1OCCCCC(=O)O.
What is the InChIKey of 5-(4-bromo-2-methyl-6-sulfamoylphenoxy)pentanoic acid?
The InChIKey is PAKGKVOICORDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO5S/c1-8-6-9(13)7-10(20(14,17)18)12(8)19-5-3-2-4-11(15)16/h6-7H,2-5H2,1H3,(H,15,16)(H2,14,17,18).
What are the key properties of 5-(4-bromo-2-methyl-6-sulfamoylphenoxy)pentanoic acid?
5-(4-bromo-2-methyl-6-sulfamoylphenoxy)pentanoic acid has a molecular weight of 366.23 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-methyl-6-sulfamoylphenoxy)pentanoic acid is sourced from PubChem (CID 63214399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).