2,4-dimethyl-5-(2-methylpropoxysulfamoyl)benzoic acid

C13H19NO5S — CID 82706185

IUPAC2,4-dimethyl-5-(2-methylpropoxysulfamoyl)benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)NOCC(C)C)cc1C(=O)O
InChIInChI=1S/C13H19NO5S/c1-8(2)7-19-14-20(17,18)12-6-11(13(15)16)9(3)5-10(12)4/h5-6,8,14H,7H2,1-4H3,(H,15,16)
InChIKeyBFDBHJPQLNKXKO-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.87
Rot. Bonds6

About 2,4-dimethyl-5-(2-methylpropoxysulfamoyl)benzoic acid

2,4-dimethyl-5-(2-methylpropoxysulfamoyl)benzoic acid (PubChem CID 82706185) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2,4-dimethyl-5-(2-methylpropoxysulfamoyl)benzoic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-(2-methylpropoxysulfamoyl)benzoic acid
PubChem CID82706185
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2,4-dimethyl-5-(2-methylpropoxysulfamoyl)benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)NOCC(C)C)cc1C(=O)O
InChIInChI=1S/C13H19NO5S/c1-8(2)7-19-14-20(17,18)12-6-11(13(15)16)9(3)5-10(12)4/h5-6,8,14H,7H2,1-4H3,(H,15,16)
InChIKeyBFDBHJPQLNKXKO-UHFFFAOYSA-N
XLogP1.87
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-methyl-3-(2-methylpropoxysulfamoyl)benzoic acid
CID 82890604
5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid
CID 107215536
2,5-dibromo-4-methyl-N-(2-methylpropoxy)benzenesulfonamide
CID 82714913
3-methyl-5-(2-methylpropoxysulfamoyl)thiophene-2-carboxylic acid
CID 82706091
5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid
CID 79237151
5-(4-methoxybutan-2-ylsulfamoyl)-2,4-dimethylbenzoic acid
CID 64604818
5-bromo-4-(2-methylpropoxysulfamoyl)furan-2-carboxylic acid
CID 82707522
2-methyl-N-(2-methylpropoxy)benzenesulfonamide
CID 82714903
5-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid
CID 43545490
5-[(2-methoxy-2-methylpropyl)sulfamoyl]-2,4-dimethylbenzoic acid
CID 104655119
2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60950087
2,5-dibromo-N-(2-methylpropoxy)benzenesulfonamide
CID 82715356

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-(2-methylpropoxysulfamoyl)benzoic acid?
The IUPAC name of 2,4-dimethyl-5-(2-methylpropoxysulfamoyl)benzoic acid (CID 82706185) is 2,4-dimethyl-5-(2-methylpropoxysulfamoyl)benzoic acid.
What is the SMILES notation for 2,4-dimethyl-5-(2-methylpropoxysulfamoyl)benzoic acid?
The canonical SMILES for 2,4-dimethyl-5-(2-methylpropoxysulfamoyl)benzoic acid is Cc1cc(C)c(S(=O)(=O)NOCC(C)C)cc1C(=O)O.
What is the InChIKey of 2,4-dimethyl-5-(2-methylpropoxysulfamoyl)benzoic acid?
The InChIKey is BFDBHJPQLNKXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-8(2)7-19-14-20(17,18)12-6-11(13(15)16)9(3)5-10(12)4/h5-6,8,14H,7H2,1-4H3,(H,15,16).
What are the key properties of 2,4-dimethyl-5-(2-methylpropoxysulfamoyl)benzoic acid?
2,4-dimethyl-5-(2-methylpropoxysulfamoyl)benzoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-(2-methylpropoxysulfamoyl)benzoic acid is sourced from PubChem (CID 82706185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).