5-(dimethylsulfamoyl)-2-ethylsulfanylbenzoic acid

C11H15NO4S2 — CID 61379170

IUPAC5-(dimethylsulfamoyl)-2-ethylsulfanylbenzoic acid
SMILESCCSc1ccc(S(=O)(=O)N(C)C)cc1C(=O)O
InChIInChI=1S/C11H15NO4S2/c1-4-17-10-6-5-8(7-9(10)11(13)14)18(15,16)12(2)3/h5-7H,4H2,1-3H3,(H,13,14)
InChIKeyABQHIMFIKPZLGG-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.75
Rot. Bonds5

About 5-(dimethylsulfamoyl)-2-ethylsulfanylbenzoic acid

5-(dimethylsulfamoyl)-2-ethylsulfanylbenzoic acid (PubChem CID 61379170) has the molecular formula C11H15NO4S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 5-(dimethylsulfamoyl)-2-ethylsulfanylbenzoic acid.

Molecular Properties

Compound Name5-(dimethylsulfamoyl)-2-ethylsulfanylbenzoic acid
PubChem CID61379170
Molecular FormulaC11H15NO4S2
Molecular Weight289.38 g/mol
Exact Mass289.04
IUPAC Name5-(dimethylsulfamoyl)-2-ethylsulfanylbenzoic acid
SMILESCCSc1ccc(S(=O)(=O)N(C)C)cc1C(=O)O
InChIInChI=1S/C11H15NO4S2/c1-4-17-10-6-5-8(7-9(10)11(13)14)18(15,16)12(2)3/h5-7H,4H2,1-3H3,(H,13,14)
InChIKeyABQHIMFIKPZLGG-UHFFFAOYSA-N
XLogP1.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(dimethylsulfamoyl)-2-(4-hydroxybutan-2-ylsulfanyl)benzoic acid
CID 66104601
2-chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
5-(dimethylsulfamoyl)-2-(propan-2-ylamino)benzoic acid
CID 60702313
5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid
CID 3618475
5-(dimethylsulfamoyl)-2-(2-ethoxyethylamino)benzoic acid
CID 60964537
5-[ethyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 43263312
2-chloro-5-[4-(dimethylsulfamoyl)phenyl]benzoic acid
CID 53228824
2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid
CID 43235168
ethyl 2-[2-amino-4-(dimethylsulfamoyl)phenyl]sulfanylacetate
CID 43618245
2-(1-cyclopropylethylamino)-5-(dimethylsulfamoyl)benzoic acid
CID 60661669
2-hydroxy-5-[methyl(1-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
CID 115985512
2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 43429131

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylsulfamoyl)-2-ethylsulfanylbenzoic acid?
The IUPAC name of 5-(dimethylsulfamoyl)-2-ethylsulfanylbenzoic acid (CID 61379170) is 5-(dimethylsulfamoyl)-2-ethylsulfanylbenzoic acid.
What is the SMILES notation for 5-(dimethylsulfamoyl)-2-ethylsulfanylbenzoic acid?
The canonical SMILES for 5-(dimethylsulfamoyl)-2-ethylsulfanylbenzoic acid is CCSc1ccc(S(=O)(=O)N(C)C)cc1C(=O)O.
What is the InChIKey of 5-(dimethylsulfamoyl)-2-ethylsulfanylbenzoic acid?
The InChIKey is ABQHIMFIKPZLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S2/c1-4-17-10-6-5-8(7-9(10)11(13)14)18(15,16)12(2)3/h5-7H,4H2,1-3H3,(H,13,14).
What are the key properties of 5-(dimethylsulfamoyl)-2-ethylsulfanylbenzoic acid?
5-(dimethylsulfamoyl)-2-ethylsulfanylbenzoic acid has a molecular weight of 289.38 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylsulfamoyl)-2-ethylsulfanylbenzoic acid is sourced from PubChem (CID 61379170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).