N-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]-3-methylsulfonylbenzamide

C21H22N2O4S — CID 146152057

IUPACN-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]-3-methylsulfonylbenzamide
SMILESCC(C)(CNC(=O)c1cccc(S(C)(=O)=O)c1)c1coc(-c2ccccc2)n1
InChIInChI=1S/C21H22N2O4S/c1-21(2,18-13-27-20(23-18)15-8-5-4-6-9-15)14-22-19(24)16-10-7-11-17(12-16)28(3,25)26/h4-13H,14H2,1-3H3,(H,22,24)
InChIKeyQMESJCXMGJYROI-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.45
Rot. Bonds6

About N-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]-3-methylsulfonylbenzamide

N-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]-3-methylsulfonylbenzamide (PubChem CID 146152057) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]-3-methylsulfonylbenzamide
PubChem CID146152057
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]-3-methylsulfonylbenzamide
SMILESCC(C)(CNC(=O)c1cccc(S(C)(=O)=O)c1)c1coc(-c2ccccc2)n1
InChIInChI=1S/C21H22N2O4S/c1-21(2,18-13-27-20(23-18)15-8-5-4-6-9-15)14-22-19(24)16-10-7-11-17(12-16)28(3,25)26/h4-13H,14H2,1-3H3,(H,22,24)
InChIKeyQMESJCXMGJYROI-UHFFFAOYSA-N
XLogP3.45
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]-3-methylsulfonylbenzamide (CID 146152057) is N-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]-3-methylsulfonylbenzamide is CC(C)(CNC(=O)c1cccc(S(C)(=O)=O)c1)c1coc(-c2ccccc2)n1.
What is the InChIKey of N-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]-3-methylsulfonylbenzamide?
The InChIKey is QMESJCXMGJYROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-21(2,18-13-27-20(23-18)15-8-5-4-6-9-15)14-22-19(24)16-10-7-11-17(12-16)28(3,25)26/h4-13H,14H2,1-3H3,(H,22,24).
What are the key properties of N-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]-3-methylsulfonylbenzamide?
N-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]-3-methylsulfonylbenzamide has a molecular weight of 398.48 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 146152057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).