2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3-benzoxazole

C17H17NO3S — CID 773540

IUPAC2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3-benzoxazole
SMILESCc1ccc(S(=O)(=O)CCc2nc3ccccc3o2)cc1C
InChIInChI=1S/C17H17NO3S/c1-12-7-8-14(11-13(12)2)22(19,20)10-9-17-18-15-5-3-4-6-16(15)21-17/h3-8,11H,9-10H2,1-2H3
InChIKeyGJUKCFAKSKIHPZ-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.46
Rot. Bonds4

About 2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3-benzoxazole

2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3-benzoxazole (PubChem CID 773540) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3-benzoxazole
PubChem CID773540
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3-benzoxazole
SMILESCc1ccc(S(=O)(=O)CCc2nc3ccccc3o2)cc1C
InChIInChI=1S/C17H17NO3S/c1-12-7-8-14(11-13(12)2)22(19,20)10-9-17-18-15-5-3-4-6-16(15)21-17/h3-8,11H,9-10H2,1-2H3
InChIKeyGJUKCFAKSKIHPZ-UHFFFAOYSA-N
XLogP3.46
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3-benzoxazole 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 2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3-benzoxazole (CID 773540) is 2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3-benzoxazole is Cc1ccc(S(=O)(=O)CCc2nc3ccccc3o2)cc1C.
What is the InChIKey of 2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3-benzoxazole?
The InChIKey is GJUKCFAKSKIHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-12-7-8-14(11-13(12)2)22(19,20)10-9-17-18-15-5-3-4-6-16(15)21-17/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3-benzoxazole?
2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3-benzoxazole has a molecular weight of 315.39 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3-benzoxazole is sourced from PubChem (CID 773540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).