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[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-methylsulfonylbenzoate

C24H23NO6S — CID 2665441

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-methylsulfonylbenzoate
SMILESCOc1ccc(C)cc1NC(=O)[C@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C24H23NO6S/c1-16-9-14-21(30-2)20(15-16)25-23(26)22(17-7-5-4-6-8-17)31-24(27)18-10-12-19(13-11-18)32(3,28)29/h4-15,22H,1-3H3,(H,25,26)/t22-/m1/s1
InChIKeyTUARMCUTKXFSRN-JOCHJYFZSA-N
MW453.52 g/mol
LogP3.94
Rot. Bonds7

About [(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-methylsulfonylbenzoate

[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-methylsulfonylbenzoate (PubChem CID 2665441) has the molecular formula C24H23NO6S and a molecular weight of 453.52 g/mol. Its IUPAC name is [(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-methylsulfonylbenzoate
PubChem CID2665441
Molecular FormulaC24H23NO6S
Molecular Weight453.52 g/mol
Exact Mass453.12
IUPAC Name[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-methylsulfonylbenzoate
SMILESCOc1ccc(C)cc1NC(=O)[C@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C24H23NO6S/c1-16-9-14-21(30-2)20(15-16)25-23(26)22(17-7-5-4-6-8-17)31-24(27)18-10-12-19(13-11-18)32(3,28)29/h4-15,22H,1-3H3,(H,25,26)/t22-/m1/s1
InChIKeyTUARMCUTKXFSRN-JOCHJYFZSA-N
XLogP3.94
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-methylsulfonylbenzoate (CID 2665441) is [(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-methylsulfonylbenzoate is COc1ccc(C)cc1NC(=O)[C@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of [(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-methylsulfonylbenzoate?
The InChIKey is TUARMCUTKXFSRN-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23NO6S/c1-16-9-14-21(30-2)20(15-16)25-23(26)22(17-7-5-4-6-8-17)31-24(27)18-10-12-19(13-11-18)32(3,28)29/h4-15,22H,1-3H3,(H,25,26)/t22-/m1/s1.
What are the key properties of [(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-methylsulfonylbenzoate?
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-methylsulfonylbenzoate has a molecular weight of 453.52 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 2665441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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