4-[5-[4-(methylaminomethyl)phenyl]-1,3-oxazol-2-yl]benzenesulfonic acid

C17H16N2O4S — CID 88570500

IUPAC4-[5-[4-(methylaminomethyl)phenyl]-1,3-oxazol-2-yl]benzenesulfonic acid
SMILESCNCc1ccc(-c2cnc(-c3ccc(S(=O)(=O)O)cc3)o2)cc1
InChIInChI=1S/C17H16N2O4S/c1-18-10-12-2-4-13(5-3-12)16-11-19-17(23-16)14-6-8-15(9-7-14)24(20,21)22/h2-9,11,18H,10H2,1H3,(H,20,21,22)
InChIKeyODHRDJJLDLNTGV-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.97
Rot. Bonds5

About 4-[5-[4-(methylaminomethyl)phenyl]-1,3-oxazol-2-yl]benzenesulfonic acid

4-[5-[4-(methylaminomethyl)phenyl]-1,3-oxazol-2-yl]benzenesulfonic acid (PubChem CID 88570500) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 4-[5-[4-(methylaminomethyl)phenyl]-1,3-oxazol-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[5-[4-(methylaminomethyl)phenyl]-1,3-oxazol-2-yl]benzenesulfonic acid
PubChem CID88570500
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name4-[5-[4-(methylaminomethyl)phenyl]-1,3-oxazol-2-yl]benzenesulfonic acid
SMILESCNCc1ccc(-c2cnc(-c3ccc(S(=O)(=O)O)cc3)o2)cc1
InChIInChI=1S/C17H16N2O4S/c1-18-10-12-2-4-13(5-3-12)16-11-19-17(23-16)14-6-8-15(9-7-14)24(20,21)22/h2-9,11,18H,10H2,1H3,(H,20,21,22)
InChIKeyODHRDJJLDLNTGV-UHFFFAOYSA-N
XLogP2.97
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(methylaminomethyl)phenyl]-1,3-oxazol-2-yl]benzenesulfonic acid?
The IUPAC name of 4-[5-[4-(methylaminomethyl)phenyl]-1,3-oxazol-2-yl]benzenesulfonic acid (CID 88570500) is 4-[5-[4-(methylaminomethyl)phenyl]-1,3-oxazol-2-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[5-[4-(methylaminomethyl)phenyl]-1,3-oxazol-2-yl]benzenesulfonic acid?
The canonical SMILES for 4-[5-[4-(methylaminomethyl)phenyl]-1,3-oxazol-2-yl]benzenesulfonic acid is CNCc1ccc(-c2cnc(-c3ccc(S(=O)(=O)O)cc3)o2)cc1.
What is the InChIKey of 4-[5-[4-(methylaminomethyl)phenyl]-1,3-oxazol-2-yl]benzenesulfonic acid?
The InChIKey is ODHRDJJLDLNTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-18-10-12-2-4-13(5-3-12)16-11-19-17(23-16)14-6-8-15(9-7-14)24(20,21)22/h2-9,11,18H,10H2,1H3,(H,20,21,22).
What are the key properties of 4-[5-[4-(methylaminomethyl)phenyl]-1,3-oxazol-2-yl]benzenesulfonic acid?
4-[5-[4-(methylaminomethyl)phenyl]-1,3-oxazol-2-yl]benzenesulfonic acid has a molecular weight of 344.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(methylaminomethyl)phenyl]-1,3-oxazol-2-yl]benzenesulfonic acid is sourced from PubChem (CID 88570500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).