5-chloro-2-methoxy-3-(2-methylsulfanylethylsulfamoyl)benzoic acid

C11H14ClNO5S2 — CID 43525936

IUPAC5-chloro-2-methoxy-3-(2-methylsulfanylethylsulfamoyl)benzoic acid
SMILESCOc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCCSC
InChIInChI=1S/C11H14ClNO5S2/c1-18-10-8(11(14)15)5-7(12)6-9(10)20(16,17)13-3-4-19-2/h5-6,13H,3-4H2,1-2H3,(H,14,15)
InChIKeyRCQVJEPZSKSGBW-UHFFFAOYSA-N
MW339.82 g/mol
LogP1.69
Rot. Bonds7

About 5-chloro-2-methoxy-3-(2-methylsulfanylethylsulfamoyl)benzoic acid

5-chloro-2-methoxy-3-(2-methylsulfanylethylsulfamoyl)benzoic acid (PubChem CID 43525936) has the molecular formula C11H14ClNO5S2 and a molecular weight of 339.82 g/mol. Its IUPAC name is 5-chloro-2-methoxy-3-(2-methylsulfanylethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methoxy-3-(2-methylsulfanylethylsulfamoyl)benzoic acid
PubChem CID43525936
Molecular FormulaC11H14ClNO5S2
Molecular Weight339.82 g/mol
Exact Mass339.00
IUPAC Name5-chloro-2-methoxy-3-(2-methylsulfanylethylsulfamoyl)benzoic acid
SMILESCOc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCCSC
InChIInChI=1S/C11H14ClNO5S2/c1-18-10-8(11(14)15)5-7(12)6-9(10)20(16,17)13-3-4-19-2/h5-6,13H,3-4H2,1-2H3,(H,14,15)
InChIKeyRCQVJEPZSKSGBW-UHFFFAOYSA-N
XLogP1.69
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 43510552
5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985481
5-chloro-3-(2,3-dihydroxypropylsulfamoyl)-2-methoxybenzoic acid
CID 66170370
5-chloro-3-(cyclobutylmethylsulfamoyl)-2-methoxybenzoic acid
CID 43510568
5-chloro-2-methoxy-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43510528
5-chloro-2-methoxy-N,N-dimethyl-3-[2-(methylamino)ethylsulfamoyl]benzamide
CID 120894029
3-(2-aminoethylsulfamoyl)-5-chloro-2-methoxy-N,N-dimethylbenzamide;hydrochloride
CID 120893948
5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 60916346
3-(butylsulfamoyl)-2,5-dichlorobenzoic acid
CID 43514496
2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid
CID 43396102
2-methoxy-5-(2-methylsulfanylethylsulfamoyl)benzoic acid
CID 43525950
5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid
CID 43510587

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-3-(2-methylsulfanylethylsulfamoyl)benzoic acid?
The IUPAC name of 5-chloro-2-methoxy-3-(2-methylsulfanylethylsulfamoyl)benzoic acid (CID 43525936) is 5-chloro-2-methoxy-3-(2-methylsulfanylethylsulfamoyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-methoxy-3-(2-methylsulfanylethylsulfamoyl)benzoic acid?
The canonical SMILES for 5-chloro-2-methoxy-3-(2-methylsulfanylethylsulfamoyl)benzoic acid is COc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCCSC.
What is the InChIKey of 5-chloro-2-methoxy-3-(2-methylsulfanylethylsulfamoyl)benzoic acid?
The InChIKey is RCQVJEPZSKSGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO5S2/c1-18-10-8(11(14)15)5-7(12)6-9(10)20(16,17)13-3-4-19-2/h5-6,13H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 5-chloro-2-methoxy-3-(2-methylsulfanylethylsulfamoyl)benzoic acid?
5-chloro-2-methoxy-3-(2-methylsulfanylethylsulfamoyl)benzoic acid has a molecular weight of 339.82 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-3-(2-methylsulfanylethylsulfamoyl)benzoic acid is sourced from PubChem (CID 43525936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).