4-(benzenesulfonyl)-5-butan-2-ylsulfonyl-2-(4-methylphenyl)-1,3-oxazole

C20H21NO5S2 — CID 2960978

IUPAC4-(benzenesulfonyl)-5-butan-2-ylsulfonyl-2-(4-methylphenyl)-1,3-oxazole
SMILESCCC(C)S(=O)(=O)c1oc(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21NO5S2/c1-4-15(3)27(22,23)20-19(28(24,25)17-8-6-5-7-9-17)21-18(26-20)16-12-10-14(2)11-13-16/h5-13,15H,4H2,1-3H3
InChIKeyXZUMLHREMYSTSX-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.06
Rot. Bonds6

About 4-(benzenesulfonyl)-5-butan-2-ylsulfonyl-2-(4-methylphenyl)-1,3-oxazole

4-(benzenesulfonyl)-5-butan-2-ylsulfonyl-2-(4-methylphenyl)-1,3-oxazole (PubChem CID 2960978) has the molecular formula C20H21NO5S2 and a molecular weight of 419.52 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-5-butan-2-ylsulfonyl-2-(4-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(benzenesulfonyl)-5-butan-2-ylsulfonyl-2-(4-methylphenyl)-1,3-oxazole
PubChem CID2960978
Molecular FormulaC20H21NO5S2
Molecular Weight419.52 g/mol
Exact Mass419.09
IUPAC Name4-(benzenesulfonyl)-5-butan-2-ylsulfonyl-2-(4-methylphenyl)-1,3-oxazole
SMILESCCC(C)S(=O)(=O)c1oc(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21NO5S2/c1-4-15(3)27(22,23)20-19(28(24,25)17-8-6-5-7-9-17)21-18(26-20)16-12-10-14(2)11-13-16/h5-13,15H,4H2,1-3H3
InChIKeyXZUMLHREMYSTSX-UHFFFAOYSA-N
XLogP4.06
TPSA94.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(benzenesulfonyl)-5-butan-2-ylsulfonyl-2-(4-methylphenyl)-1,3-oxazole 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

4-(benzenesulfonyl)-5-[(2S)-butan-2-yl]sulfonyl-2-(4-methylphenyl)-1,3-oxazole
CID 1300376
4-(benzenesulfonyl)-N-methyl-2-(4-methylphenyl)-1,3-oxazol-5-amine
CID 16812296
4-(4-methylphenyl)sulfonyl-2-phenyl-5-propylsulfonyl-1,3-oxazole
CID 167344228
4-(benzenesulfonyl)-2-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-1,3-oxazol-5-amine
CID 18824880
5-[(2S)-butan-2-yl]sulfanyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole
CID 2156983
4-(benzenesulfonyl)-N-butan-2-yl-2-(4-chlorophenyl)-1,3-oxazol-5-amine
CID 3446936
4-(benzenesulfonyl)-N-ethyl-2-phenyl-1,3-oxazol-5-amine
CID 2219638
4-(4-chlorophenyl)sulfonyl-5-ethylsulfonyl-2-(4-methylphenyl)-1,3-oxazole
CID 167344308
2-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,3-oxazol-5-amine
CID 18825000
4-(benzenesulfonyl)-2-(4-methylphenyl)-5-pyrrolidin-1-yl-1,3-oxazole
CID 18824739
4-(benzenesulfonyl)-N-ethyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine
CID 18826955
2-(4-ethoxyphenyl)-4-(4-methylphenyl)sulfonyl-N-phenyl-1,3-oxazol-5-amine
CID 18826150

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-5-butan-2-ylsulfonyl-2-(4-methylphenyl)-1,3-oxazole?
The IUPAC name of 4-(benzenesulfonyl)-5-butan-2-ylsulfonyl-2-(4-methylphenyl)-1,3-oxazole (CID 2960978) is 4-(benzenesulfonyl)-5-butan-2-ylsulfonyl-2-(4-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-(benzenesulfonyl)-5-butan-2-ylsulfonyl-2-(4-methylphenyl)-1,3-oxazole?
The canonical SMILES for 4-(benzenesulfonyl)-5-butan-2-ylsulfonyl-2-(4-methylphenyl)-1,3-oxazole is CCC(C)S(=O)(=O)c1oc(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-5-butan-2-ylsulfonyl-2-(4-methylphenyl)-1,3-oxazole?
The InChIKey is XZUMLHREMYSTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S2/c1-4-15(3)27(22,23)20-19(28(24,25)17-8-6-5-7-9-17)21-18(26-20)16-12-10-14(2)11-13-16/h5-13,15H,4H2,1-3H3.
What are the key properties of 4-(benzenesulfonyl)-5-butan-2-ylsulfonyl-2-(4-methylphenyl)-1,3-oxazole?
4-(benzenesulfonyl)-5-butan-2-ylsulfonyl-2-(4-methylphenyl)-1,3-oxazole has a molecular weight of 419.52 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-5-butan-2-ylsulfonyl-2-(4-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 2960978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).