4-(benzenesulfonyl)-5-[(2S)-butan-2-yl]sulfonyl-2-(4-methylphenyl)-1,3-oxazole

C20H21NO5S2 — CID 1300376

IUPAC4-(benzenesulfonyl)-5-[(2S)-butan-2-yl]sulfonyl-2-(4-methylphenyl)-1,3-oxazole
SMILESCC[C@H](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/t15-/m0/s1
InChIKeyXZUMLHREMYSTSX-HNNXBMFYSA-N
MW419.52 g/mol
LogP4.06
Rot. Bonds6

About 4-(benzenesulfonyl)-5-[(2S)-butan-2-yl]sulfonyl-2-(4-methylphenyl)-1,3-oxazole

4-(benzenesulfonyl)-5-[(2S)-butan-2-yl]sulfonyl-2-(4-methylphenyl)-1,3-oxazole (PubChem CID 1300376) has the molecular formula C20H21NO5S2 and a molecular weight of 419.52 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-5-[(2S)-butan-2-yl]sulfonyl-2-(4-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(benzenesulfonyl)-5-[(2S)-butan-2-yl]sulfonyl-2-(4-methylphenyl)-1,3-oxazole
PubChem CID1300376
Molecular FormulaC20H21NO5S2
Molecular Weight419.52 g/mol
Exact Mass419.09
IUPAC Name4-(benzenesulfonyl)-5-[(2S)-butan-2-yl]sulfonyl-2-(4-methylphenyl)-1,3-oxazole
SMILESCC[C@H](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/t15-/m0/s1
InChIKeyXZUMLHREMYSTSX-HNNXBMFYSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-5-[(2S)-butan-2-yl]sulfonyl-2-(4-methylphenyl)-1,3-oxazole?
The IUPAC name of 4-(benzenesulfonyl)-5-[(2S)-butan-2-yl]sulfonyl-2-(4-methylphenyl)-1,3-oxazole (CID 1300376) is 4-(benzenesulfonyl)-5-[(2S)-butan-2-yl]sulfonyl-2-(4-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-(benzenesulfonyl)-5-[(2S)-butan-2-yl]sulfonyl-2-(4-methylphenyl)-1,3-oxazole?
The canonical SMILES for 4-(benzenesulfonyl)-5-[(2S)-butan-2-yl]sulfonyl-2-(4-methylphenyl)-1,3-oxazole is CC[C@H](C)S(=O)(=O)c1oc(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-5-[(2S)-butan-2-yl]sulfonyl-2-(4-methylphenyl)-1,3-oxazole?
The InChIKey is XZUMLHREMYSTSX-HNNXBMFYSA-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/t15-/m0/s1.
What are the key properties of 4-(benzenesulfonyl)-5-[(2S)-butan-2-yl]sulfonyl-2-(4-methylphenyl)-1,3-oxazole?
4-(benzenesulfonyl)-5-[(2S)-butan-2-yl]sulfonyl-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-[(2S)-butan-2-yl]sulfonyl-2-(4-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 1300376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).