2,5-dichloro-3-(ethoxysulfamoyl)benzoic acid

C9H9Cl2NO5S — CID 64973993

IUPAC2,5-dichloro-3-(ethoxysulfamoyl)benzoic acid
SMILESCCONS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C9H9Cl2NO5S/c1-2-17-12-18(15,16)7-4-5(10)3-6(8(7)11)9(13)14/h3-4,12H,2H2,1H3,(H,13,14)
InChIKeyPTWLNKQGBVFWCP-UHFFFAOYSA-N
MW314.15 g/mol
LogP1.92
Rot. Bonds5

About 2,5-dichloro-3-(ethoxysulfamoyl)benzoic acid

2,5-dichloro-3-(ethoxysulfamoyl)benzoic acid (PubChem CID 64973993) has the molecular formula C9H9Cl2NO5S and a molecular weight of 314.15 g/mol. Its IUPAC name is 2,5-dichloro-3-(ethoxysulfamoyl)benzoic acid.

Molecular Properties

Compound Name2,5-dichloro-3-(ethoxysulfamoyl)benzoic acid
PubChem CID64973993
Molecular FormulaC9H9Cl2NO5S
Molecular Weight314.15 g/mol
Exact Mass312.96
IUPAC Name2,5-dichloro-3-(ethoxysulfamoyl)benzoic acid
SMILESCCONS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C9H9Cl2NO5S/c1-2-17-12-18(15,16)7-4-5(10)3-6(8(7)11)9(13)14/h3-4,12H,2H2,1H3,(H,13,14)
InChIKeyPTWLNKQGBVFWCP-UHFFFAOYSA-N
XLogP1.92
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(butylsulfamoyl)-2,5-dichlorobenzoic acid
CID 43514496
2,5-dichloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43514531
5-chloro-2-methyl-3-(2-methylpropoxysulfamoyl)benzoic acid
CID 82890604
2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid
CID 62117802
2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid
CID 43808002
2,5-dichloro-3-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid
CID 104827579
2,5-dichloro-3-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid
CID 104655063
2,5-dichloro-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63225908
3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,5-dichlorobenzoic acid
CID 43545481
3-[(2-amino-2-oxoethoxy)sulfamoyl]-5-chloro-2-fluorobenzoic acid
CID 115992025
2,5-dichloro-3-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120585
3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic acid
CID 62900058

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-(ethoxysulfamoyl)benzoic acid?
The IUPAC name of 2,5-dichloro-3-(ethoxysulfamoyl)benzoic acid (CID 64973993) is 2,5-dichloro-3-(ethoxysulfamoyl)benzoic acid.
What is the SMILES notation for 2,5-dichloro-3-(ethoxysulfamoyl)benzoic acid?
The canonical SMILES for 2,5-dichloro-3-(ethoxysulfamoyl)benzoic acid is CCONS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl.
What is the InChIKey of 2,5-dichloro-3-(ethoxysulfamoyl)benzoic acid?
The InChIKey is PTWLNKQGBVFWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO5S/c1-2-17-12-18(15,16)7-4-5(10)3-6(8(7)11)9(13)14/h3-4,12H,2H2,1H3,(H,13,14).
What are the key properties of 2,5-dichloro-3-(ethoxysulfamoyl)benzoic acid?
2,5-dichloro-3-(ethoxysulfamoyl)benzoic acid has a molecular weight of 314.15 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(ethoxysulfamoyl)benzoic acid is sourced from PubChem (CID 64973993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).