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

C11H15NO5S2 — CID 43525950

IUPAC2-methoxy-5-(2-methylsulfanylethylsulfamoyl)benzoic acid
SMILESCOc1ccc(S(=O)(=O)NCCSC)cc1C(=O)O
InChIInChI=1S/C11H15NO5S2/c1-17-10-4-3-8(7-9(10)11(13)14)19(15,16)12-5-6-18-2/h3-4,7,12H,5-6H2,1-2H3,(H,13,14)
InChIKeyZCZARJXGJVAHGA-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.03
Rot. Bonds7

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

2-methoxy-5-(2-methylsulfanylethylsulfamoyl)benzoic acid (PubChem CID 43525950) has the molecular formula C11H15NO5S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-methoxy-5-(2-methylsulfanylethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-(2-methylsulfanylethylsulfamoyl)benzoic acid
PubChem CID43525950
Molecular FormulaC11H15NO5S2
Molecular Weight305.38 g/mol
Exact Mass305.04
IUPAC Name2-methoxy-5-(2-methylsulfanylethylsulfamoyl)benzoic acid
SMILESCOc1ccc(S(=O)(=O)NCCSC)cc1C(=O)O
InChIInChI=1S/C11H15NO5S2/c1-17-10-4-3-8(7-9(10)11(13)14)19(15,16)12-5-6-18-2/h3-4,7,12H,5-6H2,1-2H3,(H,13,14)
InChIKeyZCZARJXGJVAHGA-UHFFFAOYSA-N
XLogP1.03
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.03
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-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid
CID 106840452
2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid
CID 43396102
2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63225957
5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methoxybenzoic acid
CID 102552943
2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid
CID 43323987
2-chloro-5-(4-methylsulfanylbutylsulfamoyl)benzoic acid
CID 104655035
5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-2-methoxybenzoic acid
CID 60812376
2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid
CID 107090098
2-ethoxy-5-(pentylsulfamoyl)benzoic acid
CID 43327811
2-methoxy-5-(pyrimidin-2-ylsulfamoyl)benzoic acid
CID 43323984
5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid
CID 139733693
5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid
CID 97032269

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(2-methylsulfanylethylsulfamoyl)benzoic acid?
The IUPAC name of 2-methoxy-5-(2-methylsulfanylethylsulfamoyl)benzoic acid (CID 43525950) is 2-methoxy-5-(2-methylsulfanylethylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-methoxy-5-(2-methylsulfanylethylsulfamoyl)benzoic acid?
The canonical SMILES for 2-methoxy-5-(2-methylsulfanylethylsulfamoyl)benzoic acid is COc1ccc(S(=O)(=O)NCCSC)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-(2-methylsulfanylethylsulfamoyl)benzoic acid?
The InChIKey is ZCZARJXGJVAHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S2/c1-17-10-4-3-8(7-9(10)11(13)14)19(15,16)12-5-6-18-2/h3-4,7,12H,5-6H2,1-2H3,(H,13,14).
What are the key properties of 2-methoxy-5-(2-methylsulfanylethylsulfamoyl)benzoic acid?
2-methoxy-5-(2-methylsulfanylethylsulfamoyl)benzoic acid has a molecular weight of 305.38 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(2-methylsulfanylethylsulfamoyl)benzoic acid is sourced from PubChem (CID 43525950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).