4-methylbenzenesulfonic acid;(4-methyl-1,3-oxazol-5-yl)methanamine

C12H16N2O4S — CID 87763486

IUPAC4-methylbenzenesulfonic acid;(4-methyl-1,3-oxazol-5-yl)methanamine
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ncoc1CN
InChIInChI=1S/C7H8O3S.C5H8N2O/c1-6-2-4-7(5-3-6)11(8,9)10;1-4-5(2-6)8-3-7-4/h2-5H,1H3,(H,8,9,10);3H,2,6H2,1H3
InChIKeyWYDDZZZJZLGUIX-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.68
Rot. Bonds2

About 4-methylbenzenesulfonic acid;(4-methyl-1,3-oxazol-5-yl)methanamine

4-methylbenzenesulfonic acid;(4-methyl-1,3-oxazol-5-yl)methanamine (PubChem CID 87763486) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;(4-methyl-1,3-oxazol-5-yl)methanamine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;(4-methyl-1,3-oxazol-5-yl)methanamine
PubChem CID87763486
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name4-methylbenzenesulfonic acid;(4-methyl-1,3-oxazol-5-yl)methanamine
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ncoc1CN
InChIInChI=1S/C7H8O3S.C5H8N2O/c1-6-2-4-7(5-3-6)11(8,9)10;1-4-5(2-6)8-3-7-4/h2-5H,1H3,(H,8,9,10);3H,2,6H2,1H3
InChIKeyWYDDZZZJZLGUIX-UHFFFAOYSA-N
XLogP1.68
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-methylbenzenesulfonic acid;(4-methyl-1,3-oxazol-5-yl)methanamine with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]-2-ethylbenzenesulfonamide
CID 126821570
2-chloro-6-methyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]benzenesulfonamide
CID 138018141
N-[(4-methyl-1,3-oxazol-5-yl)methyl]-2,3-dihydro-1H-indene-2-sulfonamide
CID 138018171
4-fluoro-N-[(4-methyl-1,3-oxazol-5-yl)methyl]benzenesulfonamide
CID 110671267
4-fluoro-3-methyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]benzenesulfonamide
CID 110671278
4-fluoro-2-methyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]benzenesulfonamide
CID 110671279
1-(4-fluorophenyl)-N-[(4-methyl-1,3-oxazol-5-yl)methyl]methanesulfonamide
CID 110671302
2,5-difluoro-4-methyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]benzenesulfonamide
CID 137931672
4-fluoro-3,5-dimethyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]benzenesulfonamide
CID 137931673
2-(3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-5-yl)methyl]ethanesulfonamide
CID 138018133
4-(difluoromethyl)-N-[(4-methyl-1,3-oxazol-5-yl)methyl]benzenesulfonamide
CID 138018146
3-(difluoromethyl)-N-[(4-methyl-1,3-oxazol-5-yl)methyl]benzenesulfonamide
CID 138018149

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;(4-methyl-1,3-oxazol-5-yl)methanamine?
The IUPAC name of 4-methylbenzenesulfonic acid;(4-methyl-1,3-oxazol-5-yl)methanamine (CID 87763486) is 4-methylbenzenesulfonic acid;(4-methyl-1,3-oxazol-5-yl)methanamine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;(4-methyl-1,3-oxazol-5-yl)methanamine?
The canonical SMILES for 4-methylbenzenesulfonic acid;(4-methyl-1,3-oxazol-5-yl)methanamine is Cc1ccc(S(=O)(=O)O)cc1.Cc1ncoc1CN.
What is the InChIKey of 4-methylbenzenesulfonic acid;(4-methyl-1,3-oxazol-5-yl)methanamine?
The InChIKey is WYDDZZZJZLGUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C5H8N2O/c1-6-2-4-7(5-3-6)11(8,9)10;1-4-5(2-6)8-3-7-4/h2-5H,1H3,(H,8,9,10);3H,2,6H2,1H3.
What are the key properties of 4-methylbenzenesulfonic acid;(4-methyl-1,3-oxazol-5-yl)methanamine?
4-methylbenzenesulfonic acid;(4-methyl-1,3-oxazol-5-yl)methanamine has a molecular weight of 284.34 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;(4-methyl-1,3-oxazol-5-yl)methanamine is sourced from PubChem (CID 87763486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).