3-bromo-2-chloro-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid

C12H11BrClNO4S2 — CID 106426920

IUPAC3-bromo-2-chloro-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
SMILESC#CCSCCNS(=O)(=O)c1cc(Br)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H11BrClNO4S2/c1-2-4-20-5-3-15-21(18,19)8-6-9(12(16)17)11(14)10(13)7-8/h1,6-7,15H,3-5H2,(H,16,17)
InChIKeyCHZHQRCXMCHPBM-UHFFFAOYSA-N
MW412.71 g/mol
LogP2.45
Rot. Bonds7

About 3-bromo-2-chloro-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid

3-bromo-2-chloro-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid (PubChem CID 106426920) has the molecular formula C12H11BrClNO4S2 and a molecular weight of 412.71 g/mol. Its IUPAC name is 3-bromo-2-chloro-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-chloro-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
PubChem CID106426920
Molecular FormulaC12H11BrClNO4S2
Molecular Weight412.71 g/mol
Exact Mass410.90
IUPAC Name3-bromo-2-chloro-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
SMILESC#CCSCCNS(=O)(=O)c1cc(Br)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H11BrClNO4S2/c1-2-4-20-5-3-15-21(18,19)8-6-9(12(16)17)11(14)10(13)7-8/h1,6-7,15H,3-5H2,(H,16,17)
InChIKeyCHZHQRCXMCHPBM-UHFFFAOYSA-N
XLogP2.45
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.71
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-2-chloro-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-2-chloro-5-(5-hydroxypentylsulfamoyl)benzoic acid
CID 107316601
3-bromo-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
CID 106426972
methyl 2-hydroxy-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoate
CID 106430330
3-bromo-2-chloro-5-(pent-1-yn-3-ylsulfamoyl)benzoic acid
CID 106224172
3-bromo-2-chloro-5-[methyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 113402838
2,5-dibromo-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
CID 113240049
3-bromo-2-chloro-5-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid
CID 104655079
2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid
CID 106209034
2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid
CID 43396102
3-bromo-5-(2-hydroxyethylsulfamoyl)-2-methylbenzoic acid
CID 79566411
3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
CID 106426922
2-fluoro-5-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
CID 106427308

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid?
The IUPAC name of 3-bromo-2-chloro-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid (CID 106426920) is 3-bromo-2-chloro-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-bromo-2-chloro-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid?
The canonical SMILES for 3-bromo-2-chloro-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid is C#CCSCCNS(=O)(=O)c1cc(Br)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 3-bromo-2-chloro-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid?
The InChIKey is CHZHQRCXMCHPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO4S2/c1-2-4-20-5-3-15-21(18,19)8-6-9(12(16)17)11(14)10(13)7-8/h1,6-7,15H,3-5H2,(H,16,17).
What are the key properties of 3-bromo-2-chloro-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid?
3-bromo-2-chloro-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid has a molecular weight of 412.71 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid is sourced from PubChem (CID 106426920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).