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

C24H29N3O6S — CID 46329328

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

1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 46329328) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is 1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 46329328
• Molecular Formula: C24H29N3O6S
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.18
• IUPAC Name: 1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
• SMILES: CC(C)Oc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)C2)cc1
• InChI: InChI=1S/C24H29N3O6S/c1-16(2)33-19-7-5-17(6-8-19)13-25-24(29)18-4-3-11-27(14-18)34(30,31)20-9-10-22-21(12-20)26-23(28)15-32-22/h5-10,12,16,18H,3-4,11,13-15H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: FJJNXQBLEPQQDO-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide (CID 46329328) is 1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide.

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

The canonical SMILES for 1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide is CC(C)Oc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)C2)cc1.

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

The InChIKey is FJJNXQBLEPQQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-16(2)33-19-7-5-17(6-8-19)13-25-24(29)18-4-3-11-27(14-18)34(30,31)20-9-10-22-21(12-20)26-23(28)15-32-22/h5-10,12,16,18H,3-4,11,13-15H2,1-2H3,(H,25,29)(H,26,28).

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

1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 46329328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).