N-(2-ethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide

C23H27N3O5S — CID 95068584

About N-(2-ethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide

N-(2-ethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide (PubChem CID 95068584) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is N-(2-ethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
• PubChem CID: 95068584
• Molecular Formula: C23H27N3O5S
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.17
• IUPAC Name: N-(2-ethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
• SMILES: CCc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)O3)CC1
• InChI: InChI=1S/C23H27N3O5S/c1-3-16-6-4-5-7-19(16)24-23(28)17-10-12-26(13-11-17)32(29,30)18-8-9-21-20(14-18)25-22(27)15(2)31-21/h4-9,14-15,17H,3,10-13H2,1-2H3,(H,24,28)(H,25,27)/t15-/m1/s1
• InChIKey: HVPJCXASMLEWRD-OAHLLOKOSA-N
• XLogP: 3.01
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide?

The IUPAC name of N-(2-ethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide (CID 95068584) is N-(2-ethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide.

What is the SMILES notation for N-(2-ethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide?

The canonical SMILES for N-(2-ethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide is CCc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)O3)CC1.

What is the InChIKey of N-(2-ethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide?

The InChIKey is HVPJCXASMLEWRD-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-3-16-6-4-5-7-19(16)24-23(28)17-10-12-26(13-11-17)32(29,30)18-8-9-21-20(14-18)25-22(27)15(2)31-21/h4-9,14-15,17H,3,10-13H2,1-2H3,(H,24,28)(H,25,27)/t15-/m1/s1.

What are the key properties of N-(2-ethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide?

N-(2-ethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 95068584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).