5-ethylsulfonyl-2-hexyl-1,3-benzoxazole

C15H21NO3S — CID 68741368

IUPAC5-ethylsulfonyl-2-hexyl-1,3-benzoxazole
SMILESCCCCCCc1nc2cc(S(=O)(=O)CC)ccc2o1
InChIInChI=1S/C15H21NO3S/c1-3-5-6-7-8-15-16-13-11-12(20(17,18)4-2)9-10-14(13)19-15/h9-11H,3-8H2,1-2H3
InChIKeyMBBZQOPTYOGTKU-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.74
Rot. Bonds7

About 5-ethylsulfonyl-2-hexyl-1,3-benzoxazole

5-ethylsulfonyl-2-hexyl-1,3-benzoxazole (PubChem CID 68741368) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-hexyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-ethylsulfonyl-2-hexyl-1,3-benzoxazole
PubChem CID68741368
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name5-ethylsulfonyl-2-hexyl-1,3-benzoxazole
SMILESCCCCCCc1nc2cc(S(=O)(=O)CC)ccc2o1
InChIInChI=1S/C15H21NO3S/c1-3-5-6-7-8-15-16-13-11-12(20(17,18)4-2)9-10-14(13)19-15/h9-11H,3-8H2,1-2H3
InChIKeyMBBZQOPTYOGTKU-UHFFFAOYSA-N
XLogP3.74
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-ethylsulfonyl-2-hexyl-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

Related Compounds

2-chloro-5-ethylsulfonyl-1,3-benzoxazole
CID 58906316
2-hexyl-5-methoxy-1,3-benzoxazole
CID 11276348
5-decyl-2-propyl-1,3-benzoxazole
CID 170290487
N-(2-butyl-1,3-benzoxazol-5-yl)methanesulfonamide
CID 22973776
2-pentyl-1,3-benzoxazole
CID 23425
2-butyl-1,3-benzoxazole-6-sulfonyl chloride
CID 82358031
4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)butanoic acid
CID 81434264
2-butyl-5-chloro-1,3-benzoxazole
CID 3726019
2-butyl-1,3-benzoxazole-5-carboxylic acid
CID 2763366
5-[[2-(4-butylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-2-[(4-butylphenyl)methyl]-1,3-benzoxazole
CID 155301867
5-ethylsulfonyl-2-[(4-nitroimidazol-1-yl)methyl]-1,3-benzoxazole
CID 71915318
5-ethylsulfonyl-2-naphthalen-1-yl-1,3-benzoxazole
CID 53238599

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-hexyl-1,3-benzoxazole?
The IUPAC name of 5-ethylsulfonyl-2-hexyl-1,3-benzoxazole (CID 68741368) is 5-ethylsulfonyl-2-hexyl-1,3-benzoxazole.
What is the SMILES notation for 5-ethylsulfonyl-2-hexyl-1,3-benzoxazole?
The canonical SMILES for 5-ethylsulfonyl-2-hexyl-1,3-benzoxazole is CCCCCCc1nc2cc(S(=O)(=O)CC)ccc2o1.
What is the InChIKey of 5-ethylsulfonyl-2-hexyl-1,3-benzoxazole?
The InChIKey is MBBZQOPTYOGTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-5-6-7-8-15-16-13-11-12(20(17,18)4-2)9-10-14(13)19-15/h9-11H,3-8H2,1-2H3.
What are the key properties of 5-ethylsulfonyl-2-hexyl-1,3-benzoxazole?
5-ethylsulfonyl-2-hexyl-1,3-benzoxazole has a molecular weight of 295.40 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-hexyl-1,3-benzoxazole is sourced from PubChem (CID 68741368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).