2,4-dichloro-5-(3-methoxypropylsulfamoyl)benzoic acid

C11H13Cl2NO5S — CID 43235233

IUPAC2,4-dichloro-5-(3-methoxypropylsulfamoyl)benzoic acid
SMILESCOCCCNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C11H13Cl2NO5S/c1-19-4-2-3-14-20(17,18)10-5-7(11(15)16)8(12)6-9(10)13/h5-6,14H,2-4H2,1H3,(H,15,16)
InChIKeyJHEKNNDISZPFNC-UHFFFAOYSA-N
MW342.20 g/mol
LogP2.01
Rot. Bonds7

About 2,4-dichloro-5-(3-methoxypropylsulfamoyl)benzoic acid

2,4-dichloro-5-(3-methoxypropylsulfamoyl)benzoic acid (PubChem CID 43235233) has the molecular formula C11H13Cl2NO5S and a molecular weight of 342.20 g/mol. Its IUPAC name is 2,4-dichloro-5-(3-methoxypropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-(3-methoxypropylsulfamoyl)benzoic acid
PubChem CID43235233
Molecular FormulaC11H13Cl2NO5S
Molecular Weight342.20 g/mol
Exact Mass340.99
IUPAC Name2,4-dichloro-5-(3-methoxypropylsulfamoyl)benzoic acid
SMILESCOCCCNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C11H13Cl2NO5S/c1-19-4-2-3-14-20(17,18)10-5-7(11(15)16)8(12)6-9(10)13/h5-6,14H,2-4H2,1H3,(H,15,16)
InChIKeyJHEKNNDISZPFNC-UHFFFAOYSA-N
XLogP2.01
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 52.01
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

2,4-dichloro-5-(hexylsulfamoyl)benzoic acid
CID 43237922
2-chloro-4-(3-methoxypropylsulfamoyl)benzoic acid
CID 113437739
4-chloro-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 19096061
2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid
CID 115581011
2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoic acid
CID 877955
2,4-dichloro-5-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 43081929
2,4-dichloro-5-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 65107865
3-(3-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 55230128
2,4-dichloro-N-(3-methoxypropyl)-5-sulfamoylbenzamide
CID 60636009
2,4-dichloro-5-(2,2-difluoroethylsulfamoyl)benzoic acid
CID 115405532
5-chloro-2-fluoro-N-(3-methoxypropyl)benzenesulfonamide
CID 110759335
2,4-dichloro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 65108091

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-(3-methoxypropylsulfamoyl)benzoic acid?
The IUPAC name of 2,4-dichloro-5-(3-methoxypropylsulfamoyl)benzoic acid (CID 43235233) is 2,4-dichloro-5-(3-methoxypropylsulfamoyl)benzoic acid.
What is the SMILES notation for 2,4-dichloro-5-(3-methoxypropylsulfamoyl)benzoic acid?
The canonical SMILES for 2,4-dichloro-5-(3-methoxypropylsulfamoyl)benzoic acid is COCCCNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-(3-methoxypropylsulfamoyl)benzoic acid?
The InChIKey is JHEKNNDISZPFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO5S/c1-19-4-2-3-14-20(17,18)10-5-7(11(15)16)8(12)6-9(10)13/h5-6,14H,2-4H2,1H3,(H,15,16).
What are the key properties of 2,4-dichloro-5-(3-methoxypropylsulfamoyl)benzoic acid?
2,4-dichloro-5-(3-methoxypropylsulfamoyl)benzoic acid has a molecular weight of 342.20 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-(3-methoxypropylsulfamoyl)benzoic acid is sourced from PubChem (CID 43235233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).