2,3-dimethyl-5-(prop-2-enylsulfonylamino)benzoic acid

C12H15NO4S — CID 79673185

IUPAC2,3-dimethyl-5-(prop-2-enylsulfonylamino)benzoic acid
SMILESC=CCS(=O)(=O)Nc1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C12H15NO4S/c1-4-5-18(16,17)13-10-6-8(2)9(3)11(7-10)12(14)15/h4,6-7,13H,1,5H2,2-3H3,(H,14,15)
InChIKeyIDRGEBQAJCWZMK-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.93
Rot. Bonds5

About 2,3-dimethyl-5-(prop-2-enylsulfonylamino)benzoic acid

2,3-dimethyl-5-(prop-2-enylsulfonylamino)benzoic acid (PubChem CID 79673185) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2,3-dimethyl-5-(prop-2-enylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name2,3-dimethyl-5-(prop-2-enylsulfonylamino)benzoic acid
PubChem CID79673185
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2,3-dimethyl-5-(prop-2-enylsulfonylamino)benzoic acid
SMILESC=CCS(=O)(=O)Nc1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C12H15NO4S/c1-4-5-18(16,17)13-10-6-8(2)9(3)11(7-10)12(14)15/h4,6-7,13H,1,5H2,2-3H3,(H,14,15)
InChIKeyIDRGEBQAJCWZMK-UHFFFAOYSA-N
XLogP1.93
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(prop-2-enylsulfonylamino)benzoic acid
CID 79673875
5-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,3-dimethylbenzoic acid
CID 63021216
5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
2,4-difluoro-5-(prop-2-enylsulfonylamino)benzoic acid
CID 79672480
5-(but-2-enoylamino)-2,3-dimethylbenzoic acid
CID 76982183
5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid
CID 63020000
1-[4-(prop-2-enylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557954
2-methyl-5-(propylsulfonylamino)benzoic acid
CID 63653698
2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid
CID 63020676
5-[[(2S)-2-aminopentanoyl]amino]-2,3-dimethylbenzoic acid
CID 107569648
2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid
CID 63021225
3-[3-(prop-2-enylsulfonylamino)phenyl]propanoic acid
CID 115339509

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-(prop-2-enylsulfonylamino)benzoic acid?
The IUPAC name of 2,3-dimethyl-5-(prop-2-enylsulfonylamino)benzoic acid (CID 79673185) is 2,3-dimethyl-5-(prop-2-enylsulfonylamino)benzoic acid.
What is the SMILES notation for 2,3-dimethyl-5-(prop-2-enylsulfonylamino)benzoic acid?
The canonical SMILES for 2,3-dimethyl-5-(prop-2-enylsulfonylamino)benzoic acid is C=CCS(=O)(=O)Nc1cc(C)c(C)c(C(=O)O)c1.
What is the InChIKey of 2,3-dimethyl-5-(prop-2-enylsulfonylamino)benzoic acid?
The InChIKey is IDRGEBQAJCWZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-4-5-18(16,17)13-10-6-8(2)9(3)11(7-10)12(14)15/h4,6-7,13H,1,5H2,2-3H3,(H,14,15).
What are the key properties of 2,3-dimethyl-5-(prop-2-enylsulfonylamino)benzoic acid?
2,3-dimethyl-5-(prop-2-enylsulfonylamino)benzoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-(prop-2-enylsulfonylamino)benzoic acid is sourced from PubChem (CID 79673185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).