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

C24H29N3O5S — CID 95068629

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

1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide (PubChem CID 95068629) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
• PubChem CID: 95068629
• Molecular Formula: C24H29N3O5S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.18
• IUPAC Name: 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
• SMILES: CC(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@@H](C)O4)CC2)cc1
• InChI: InChI=1S/C24H29N3O5S/c1-15(2)17-4-6-19(7-5-17)25-24(29)18-10-12-27(13-11-18)33(30,31)20-8-9-22-21(14-20)26-23(28)16(3)32-22/h4-9,14-16,18H,10-13H2,1-3H3,(H,25,29)(H,26,28)/t16-/m1/s1
• InChIKey: YBTBAAOBKIARSH-MRXNPFEDSA-N
• XLogP: 3.57
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide (CID 95068629) is 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide.

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

The canonical SMILES for 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide is CC(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@@H](C)O4)CC2)cc1.

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

The InChIKey is YBTBAAOBKIARSH-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-15(2)17-4-6-19(7-5-17)25-24(29)18-10-12-27(13-11-18)33(30,31)20-8-9-22-21(14-20)26-23(28)16(3)32-22/h4-9,14-16,18H,10-13H2,1-3H3,(H,25,29)(H,26,28)/t16-/m1/s1.

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

1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 95068629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).