2,4-dichloro-5-(hexylsulfamoyl)benzoic acid

C13H17Cl2NO4S — CID 43237922

IUPAC2,4-dichloro-5-(hexylsulfamoyl)benzoic acid
SMILESCCCCCCNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO4S/c1-2-3-4-5-6-16-21(19,20)12-7-9(13(17)18)10(14)8-11(12)15/h7-8,16H,2-6H2,1H3,(H,17,18)
InChIKeyFITXXYYXFMSSIF-UHFFFAOYSA-N
MW354.26 g/mol
LogP3.55
Rot. Bonds8

About 2,4-dichloro-5-(hexylsulfamoyl)benzoic acid

2,4-dichloro-5-(hexylsulfamoyl)benzoic acid (PubChem CID 43237922) has the molecular formula C13H17Cl2NO4S and a molecular weight of 354.26 g/mol. Its IUPAC name is 2,4-dichloro-5-(hexylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-(hexylsulfamoyl)benzoic acid
PubChem CID43237922
Molecular FormulaC13H17Cl2NO4S
Molecular Weight354.26 g/mol
Exact Mass353.03
IUPAC Name2,4-dichloro-5-(hexylsulfamoyl)benzoic acid
SMILESCCCCCCNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO4S/c1-2-3-4-5-6-16-21(19,20)12-7-9(13(17)18)10(14)8-11(12)15/h7-8,16H,2-6H2,1H3,(H,17,18)
InChIKeyFITXXYYXFMSSIF-UHFFFAOYSA-N
XLogP3.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 53.55
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

2,4-dichloro-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 43235233
2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid
CID 115581011
2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoic acid
CID 877955
2,5-dichloro-N-dodecyl-4-methylbenzenesulfonamide
CID 59079350
2,4-dichloro-5-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 65107865
2,4-dichloro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 65108091
decyl 2,4-dichloro-5-(ethylsulfamoyl)benzoate
CID 59912480
5-(aminomethyl)-2,4-dichloro-N-pentylbenzenesulfonamide
CID 106058220
3-(butylsulfamoyl)-2,5-dichlorobenzoic acid
CID 43514496
2,4-dichloro-5-(2,2-difluoroethylsulfamoyl)benzoic acid
CID 115405532
2,4-dichloro-5-(chlorosulfamoyl)benzoic acid
CID 141397488
2,4-dichloro-5-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656139

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-(hexylsulfamoyl)benzoic acid?
The IUPAC name of 2,4-dichloro-5-(hexylsulfamoyl)benzoic acid (CID 43237922) is 2,4-dichloro-5-(hexylsulfamoyl)benzoic acid.
What is the SMILES notation for 2,4-dichloro-5-(hexylsulfamoyl)benzoic acid?
The canonical SMILES for 2,4-dichloro-5-(hexylsulfamoyl)benzoic acid is CCCCCCNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-(hexylsulfamoyl)benzoic acid?
The InChIKey is FITXXYYXFMSSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO4S/c1-2-3-4-5-6-16-21(19,20)12-7-9(13(17)18)10(14)8-11(12)15/h7-8,16H,2-6H2,1H3,(H,17,18).
What are the key properties of 2,4-dichloro-5-(hexylsulfamoyl)benzoic acid?
2,4-dichloro-5-(hexylsulfamoyl)benzoic acid has a molecular weight of 354.26 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-(hexylsulfamoyl)benzoic acid is sourced from PubChem (CID 43237922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).