3-(4-fluorophenyl)-N-(7-methyl-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)propanamide

C24H21FN2O4S — CID 57378963

IUPAC3-(4-fluorophenyl)-N-(7-methyl-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)propanamide
SMILESCc1cccc2nc(NC(=O)C(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)oc12
InChIInChI=1S/C24H21FN2O4S/c1-15-4-3-5-21-22(15)31-24(26-21)27-23(28)20(14-16-6-10-18(25)11-7-16)17-8-12-19(13-9-17)32(2,29)30/h3-13,20H,14H2,1-2H3,(H,26,27,28)
InChIKeyLYJCLOSRJSJNQU-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.64
Rot. Bonds6

About 3-(4-fluorophenyl)-N-(7-methyl-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)propanamide

3-(4-fluorophenyl)-N-(7-methyl-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)propanamide (PubChem CID 57378963) has the molecular formula C24H21FN2O4S and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-(7-methyl-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-(7-methyl-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)propanamide
PubChem CID57378963
Molecular FormulaC24H21FN2O4S
Molecular Weight452.51 g/mol
Exact Mass452.12
IUPAC Name3-(4-fluorophenyl)-N-(7-methyl-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)propanamide
SMILESCc1cccc2nc(NC(=O)C(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)oc12
InChIInChI=1S/C24H21FN2O4S/c1-15-4-3-5-21-22(15)31-24(26-21)27-23(28)20(14-16-6-10-18(25)11-7-16)17-8-12-19(13-9-17)32(2,29)30/h3-13,20H,14H2,1-2H3,(H,26,27,28)
InChIKeyLYJCLOSRJSJNQU-UHFFFAOYSA-N
XLogP4.64
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-(7-methyl-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)propanamide?
The IUPAC name of 3-(4-fluorophenyl)-N-(7-methyl-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)propanamide (CID 57378963) is 3-(4-fluorophenyl)-N-(7-methyl-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)propanamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-(7-methyl-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)propanamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-(7-methyl-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)propanamide is Cc1cccc2nc(NC(=O)C(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)oc12.
What is the InChIKey of 3-(4-fluorophenyl)-N-(7-methyl-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)propanamide?
The InChIKey is LYJCLOSRJSJNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4S/c1-15-4-3-5-21-22(15)31-24(26-21)27-23(28)20(14-16-6-10-18(25)11-7-16)17-8-12-19(13-9-17)32(2,29)30/h3-13,20H,14H2,1-2H3,(H,26,27,28).
What are the key properties of 3-(4-fluorophenyl)-N-(7-methyl-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)propanamide?
3-(4-fluorophenyl)-N-(7-methyl-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)propanamide has a molecular weight of 452.51 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-(7-methyl-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)propanamide is sourced from PubChem (CID 57378963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).