3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid

C12H16BrNO4S — CID 79567903

IUPAC3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid
SMILESCCCCNS(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1
InChIInChI=1S/C12H16BrNO4S/c1-3-4-5-14-19(17,18)9-6-10(12(15)16)8(2)11(13)7-9/h6-7,14H,3-5H2,1-2H3,(H,15,16)
InChIKeyBKGVVTLTFBEYTG-UHFFFAOYSA-N
MW350.23 g/mol
LogP2.53
Rot. Bonds6

About 3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid

3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid (PubChem CID 79567903) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is 3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid
PubChem CID79567903
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid
SMILESCCCCNS(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1
InChIInChI=1S/C12H16BrNO4S/c1-3-4-5-14-19(17,18)9-6-10(12(15)16)8(2)11(13)7-9/h6-7,14H,3-5H2,1-2H3,(H,15,16)
InChIKeyBKGVVTLTFBEYTG-UHFFFAOYSA-N
XLogP2.53
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-(2-hydroxyethylsulfamoyl)-2-methylbenzoic acid
CID 79566411
3-bromo-5-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
CID 106120527
5-(decylsulfamoyl)-2-methylbenzoic acid
CID 100820311
3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid
CID 79568455
3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid
CID 79576120
5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid
CID 99981853
2-ethoxy-5-(pentylsulfamoyl)benzoic acid
CID 43327811
5-(butylsulfamoyl)-N,2-dimethylbenzamide
CID 6464049
3-bromo-2-chloro-5-(5-hydroxypentylsulfamoyl)benzoic acid
CID 107316601
2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid
CID 107847689
5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid
CID 61403539
3-bromo-5-(cyclopentylsulfamoyl)-2-methylbenzoic acid
CID 79568305

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid?
The IUPAC name of 3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid (CID 79567903) is 3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid is CCCCNS(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid?
The InChIKey is BKGVVTLTFBEYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-3-4-5-14-19(17,18)9-6-10(12(15)16)8(2)11(13)7-9/h6-7,14H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid?
3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid has a molecular weight of 350.23 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid is sourced from PubChem (CID 79567903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).