3-bromo-2-chloro-5-(pent-1-yn-3-ylsulfamoyl)benzoic acid

C12H11BrClNO4S — CID 106224172

IUPAC3-bromo-2-chloro-5-(pent-1-yn-3-ylsulfamoyl)benzoic acid
SMILESC#CC(CC)NS(=O)(=O)c1cc(Br)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H11BrClNO4S/c1-3-7(4-2)15-20(18,19)8-5-9(12(16)17)11(14)10(13)6-8/h1,5-7,15H,4H2,2H3,(H,16,17)
InChIKeyFMNSCBDQIXXYLV-UHFFFAOYSA-N
MW380.65 g/mol
LogP2.49
Rot. Bonds5

About 3-bromo-2-chloro-5-(pent-1-yn-3-ylsulfamoyl)benzoic acid

3-bromo-2-chloro-5-(pent-1-yn-3-ylsulfamoyl)benzoic acid (PubChem CID 106224172) has the molecular formula C12H11BrClNO4S and a molecular weight of 380.65 g/mol. Its IUPAC name is 3-bromo-2-chloro-5-(pent-1-yn-3-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-chloro-5-(pent-1-yn-3-ylsulfamoyl)benzoic acid
PubChem CID106224172
Molecular FormulaC12H11BrClNO4S
Molecular Weight380.65 g/mol
Exact Mass378.93
IUPAC Name3-bromo-2-chloro-5-(pent-1-yn-3-ylsulfamoyl)benzoic acid
SMILESC#CC(CC)NS(=O)(=O)c1cc(Br)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H11BrClNO4S/c1-3-7(4-2)15-20(18,19)8-5-9(12(16)17)11(14)10(13)6-8/h1,5-7,15H,4H2,2H3,(H,16,17)
InChIKeyFMNSCBDQIXXYLV-UHFFFAOYSA-N
XLogP2.49
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.65
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-chloro-5-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid
CID 104655079
3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid
CID 79568455
3-bromo-2-chloro-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
CID 106426920
3-bromo-2-chloro-5-[methyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 113402838
3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106223680
3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid
CID 79576120
3-bromo-2-chloro-5-(5-hydroxypentylsulfamoyl)benzoic acid
CID 107316601
3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106898664
2,4-dichloro-5-(hex-1-yn-3-ylsulfamoyl)benzoic acid
CID 106224222
5-bromo-2-chloro-N-pent-1-yn-3-ylpyridine-3-sulfonamide
CID 106898775
5-methyl-4-(pent-1-yn-3-ylsulfamoyl)thiophene-2-carboxylic acid
CID 114160472
5-chloro-3-(hex-1-yn-3-ylsulfamoyl)-2-methylbenzoic acid
CID 106224311

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-5-(pent-1-yn-3-ylsulfamoyl)benzoic acid?
The IUPAC name of 3-bromo-2-chloro-5-(pent-1-yn-3-ylsulfamoyl)benzoic acid (CID 106224172) is 3-bromo-2-chloro-5-(pent-1-yn-3-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-bromo-2-chloro-5-(pent-1-yn-3-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3-bromo-2-chloro-5-(pent-1-yn-3-ylsulfamoyl)benzoic acid is C#CC(CC)NS(=O)(=O)c1cc(Br)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 3-bromo-2-chloro-5-(pent-1-yn-3-ylsulfamoyl)benzoic acid?
The InChIKey is FMNSCBDQIXXYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO4S/c1-3-7(4-2)15-20(18,19)8-5-9(12(16)17)11(14)10(13)6-8/h1,5-7,15H,4H2,2H3,(H,16,17).
What are the key properties of 3-bromo-2-chloro-5-(pent-1-yn-3-ylsulfamoyl)benzoic acid?
3-bromo-2-chloro-5-(pent-1-yn-3-ylsulfamoyl)benzoic acid has a molecular weight of 380.65 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-5-(pent-1-yn-3-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 106224172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).