2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid

C13H19NO4S2 — CID 115985507

IUPAC2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
SMILESCSCCN(C)S(=O)(=O)c1cc(C(=O)O)c(C)cc1C
InChIInChI=1S/C13H19NO4S2/c1-9-7-10(2)12(8-11(9)13(15)16)20(17,18)14(3)5-6-19-4/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeyIFBHLMZHORKBSZ-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.99
Rot. Bonds6

About 2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid

2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid (PubChem CID 115985507) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
PubChem CID115985507
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
SMILESCSCCN(C)S(=O)(=O)c1cc(C(=O)O)c(C)cc1C
InChIInChI=1S/C13H19NO4S2/c1-9-7-10(2)12(8-11(9)13(15)16)20(17,18)14(3)5-6-19-4/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeyIFBHLMZHORKBSZ-UHFFFAOYSA-N
XLogP1.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60950087
4-amino-2-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 102931570
2,5-dichloro-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985502
5-methyl-4-[methyl(2-methylsulfanylethyl)sulfamoyl]thiophene-2-carboxylic acid
CID 112657989
4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985490
2-hydroxy-5-[2-methoxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 61040560
2,4-dimethyl-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 43571021
5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985481
2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 43572044
5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid
CID 43578675
4-amino-N,2-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112656554
2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 115985591

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid?
The IUPAC name of 2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid (CID 115985507) is 2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid is CSCCN(C)S(=O)(=O)c1cc(C(=O)O)c(C)cc1C.
What is the InChIKey of 2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid?
The InChIKey is IFBHLMZHORKBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-9-7-10(2)12(8-11(9)13(15)16)20(17,18)14(3)5-6-19-4/h7-8H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid?
2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid has a molecular weight of 317.43 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 115985507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).