3-[methyl(methylsulfonyl)amino]-5-prop-2-enylbenzoic acid

C12H15NO4S — CID 69174423

IUPAC3-[methyl(methylsulfonyl)amino]-5-prop-2-enylbenzoic acid
SMILESC=CCc1cc(C(=O)O)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C12H15NO4S/c1-4-5-9-6-10(12(14)15)8-11(7-9)13(2)18(3,16)17/h4,6-8H,1,5H2,2-3H3,(H,14,15)
InChIKeyJRTATRDXZLKNRP-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.51
Rot. Bonds5

About 3-[methyl(methylsulfonyl)amino]-5-prop-2-enylbenzoic acid

3-[methyl(methylsulfonyl)amino]-5-prop-2-enylbenzoic acid (PubChem CID 69174423) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-[methyl(methylsulfonyl)amino]-5-prop-2-enylbenzoic acid.

Molecular Properties

Compound Name3-[methyl(methylsulfonyl)amino]-5-prop-2-enylbenzoic acid
PubChem CID69174423
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name3-[methyl(methylsulfonyl)amino]-5-prop-2-enylbenzoic acid
SMILESC=CCc1cc(C(=O)O)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C12H15NO4S/c1-4-5-9-6-10(12(14)15)8-11(7-9)13(2)18(3,16)17/h4,6-8H,1,5H2,2-3H3,(H,14,15)
InChIKeyJRTATRDXZLKNRP-UHFFFAOYSA-N
XLogP1.51
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[methyl(methylsulfonyl)amino]-5-prop-2-enylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(methylsulfonyl)amino]-5-prop-2-enylbenzoic acid?
The IUPAC name of 3-[methyl(methylsulfonyl)amino]-5-prop-2-enylbenzoic acid (CID 69174423) is 3-[methyl(methylsulfonyl)amino]-5-prop-2-enylbenzoic acid.
What is the SMILES notation for 3-[methyl(methylsulfonyl)amino]-5-prop-2-enylbenzoic acid?
The canonical SMILES for 3-[methyl(methylsulfonyl)amino]-5-prop-2-enylbenzoic acid is C=CCc1cc(C(=O)O)cc(N(C)S(C)(=O)=O)c1.
What is the InChIKey of 3-[methyl(methylsulfonyl)amino]-5-prop-2-enylbenzoic acid?
The InChIKey is JRTATRDXZLKNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-4-5-9-6-10(12(14)15)8-11(7-9)13(2)18(3,16)17/h4,6-8H,1,5H2,2-3H3,(H,14,15).
What are the key properties of 3-[methyl(methylsulfonyl)amino]-5-prop-2-enylbenzoic acid?
3-[methyl(methylsulfonyl)amino]-5-prop-2-enylbenzoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(methylsulfonyl)amino]-5-prop-2-enylbenzoic acid is sourced from PubChem (CID 69174423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).