4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid

C13H19NO4S2 — CID 115985490

IUPAC4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)N(C)CCSC
InChIInChI=1S/C13H19NO4S2/c1-4-10-5-6-11(13(15)16)9-12(10)20(17,18)14(2)7-8-19-3/h5-6,9H,4,7-8H2,1-3H3,(H,15,16)
InChIKeyZKMFNDMWEOJFMM-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.93
Rot. Bonds7

About 4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid

4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid (PubChem CID 115985490) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
PubChem CID115985490
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)N(C)CCSC
InChIInChI=1S/C13H19NO4S2/c1-4-10-5-6-11(13(15)16)9-12(10)20(17,18)14(2)7-8-19-3/h5-6,9H,4,7-8H2,1-3H3,(H,15,16)
InChIKeyZKMFNDMWEOJFMM-UHFFFAOYSA-N
XLogP1.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid
CID 63694476
3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid
CID 43374042
4-ethyl-3-(3-methylsulfanylpropylsulfonyl)benzoic acid
CID 113473862
4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63981719
5-[methyl(2-methylsulfanylethyl)sulfamoyl]thiophene-3-carboxylic acid
CID 112657971
2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985507
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
4-amino-2-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 102931570
3-[1-cyanopropan-2-yl(methyl)sulfamoyl]-4-ethylbenzoic acid
CID 63223353
4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271122
5-methyl-4-[methyl(2-methylsulfanylethyl)sulfamoyl]thiophene-2-carboxylic acid
CID 112657989
4-ethyl-3-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 78969934

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid (CID 115985490) is 4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)N(C)CCSC.
What is the InChIKey of 4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid?
The InChIKey is ZKMFNDMWEOJFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-4-10-5-6-11(13(15)16)9-12(10)20(17,18)14(2)7-8-19-3/h5-6,9H,4,7-8H2,1-3H3,(H,15,16).
What are the key properties of 4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid?
4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid has a molecular weight of 317.43 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 115985490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).