[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

C₂₄H₃₀N₂O₅S — CID 98316960

About [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 98316960) has the molecular formula C₂₄H₃₀N₂O₅S and a molecular weight of 458.58 g/mol. Its IUPAC name is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

• Compound Name: [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
• PubChem CID: 98316960
• Molecular Formula: C₂₄H₃₀N₂O₅S
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.19
• IUPAC Name: [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
• SMILES: C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)N(C)c3ccccc3)cc2)C1
• InChI: InChI=1S/C24H30N2O5S/c1-17-14-18(2)16-26(15-17)32(29,30)22-12-10-20(11-13-22)24(28)31-19(3)23(27)25(4)21-8-6-5-7-9-21/h5-13,17-19H,14-16H2,1-4H3/t17-,18+,19-/m1/s1
• InChIKey: MCBCTGFAIOURKA-CEXWTWQISA-N
• XLogP: 3.56
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?

The IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (CID 98316960) is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.

What is the SMILES notation for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?

The canonical SMILES for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)N(C)c3ccccc3)cc2)C1.

What is the InChIKey of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?

The InChIKey is MCBCTGFAIOURKA-CEXWTWQISA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-17-14-18(2)16-26(15-17)32(29,30)22-12-10-20(11-13-22)24(28)31-19(3)23(27)25(4)21-8-6-5-7-9-21/h5-13,17-19H,14-16H2,1-4H3/t17-,18+,19-/m1/s1.

What are the key properties of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?

[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 458.58 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 98316960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 98316960 — identifiers, structure, computed properties (public domain)

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