2,2-dimethyl-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide

C21H22N2O4S — CID 22643578

IUPAC2,2-dimethyl-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide
SMILESCc1onc(-c2ccccc2)c1-c1ccc(S(=O)(=O)NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H22N2O4S/c1-14-18(19(22-27-14)16-8-6-5-7-9-16)15-10-12-17(13-11-15)28(25,26)23-20(24)21(2,3)4/h5-13H,1-4H3,(H,23,24)
InChIKeyUOJZXAVHVOSLBY-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.17
Rot. Bonds4

About 2,2-dimethyl-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide

2,2-dimethyl-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide (PubChem CID 22643578) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide
PubChem CID22643578
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name2,2-dimethyl-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide
SMILESCc1onc(-c2ccccc2)c1-c1ccc(S(=O)(=O)NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H22N2O4S/c1-14-18(19(22-27-14)16-8-6-5-7-9-16)15-10-12-17(13-11-15)28(25,26)23-20(24)21(2,3)4/h5-13H,1-4H3,(H,23,24)
InChIKeyUOJZXAVHVOSLBY-UHFFFAOYSA-N
XLogP4.17
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide?
The IUPAC name of 2,2-dimethyl-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide (CID 22643578) is 2,2-dimethyl-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide?
The canonical SMILES for 2,2-dimethyl-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide is Cc1onc(-c2ccccc2)c1-c1ccc(S(=O)(=O)NC(=O)C(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethyl-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide?
The InChIKey is UOJZXAVHVOSLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-14-18(19(22-27-14)16-8-6-5-7-9-16)15-10-12-17(13-11-15)28(25,26)23-20(24)21(2,3)4/h5-13H,1-4H3,(H,23,24).
What are the key properties of 2,2-dimethyl-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide?
2,2-dimethyl-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide has a molecular weight of 398.48 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide is sourced from PubChem (CID 22643578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).