1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)piperidine-3-carboxamide

C26H33N3O5S — CID 50764720

About 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)piperidine-3-carboxamide

1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)piperidine-3-carboxamide (PubChem CID 50764720) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)piperidine-3-carboxamide
• PubChem CID: 50764720
• Molecular Formula: C26H33N3O5S
• Molecular Weight: 499.63 g/mol
• Exact Mass: 499.21
• IUPAC Name: 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)piperidine-3-carboxamide
• SMILES: CCC1Oc2cc(S(=O)(=O)N3CCCC(C(=O)NCC(C)c4ccccc4)C3)c(C)cc2NC1=O
• InChI: InChI=1S/C26H33N3O5S/c1-4-22-26(31)28-21-13-17(2)24(14-23(21)34-22)35(32,33)29-12-8-11-20(16-29)25(30)27-15-18(3)19-9-6-5-7-10-19/h5-7,9-10,13-14,18,20,22H,4,8,11-12,15-16H2,1-3H3,(H,27,30)(H,28,31)
• InChIKey: WGXGJOODNPBXSI-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.63
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)piperidine-3-carboxamide?

The IUPAC name of 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)piperidine-3-carboxamide (CID 50764720) is 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)piperidine-3-carboxamide.

What is the SMILES notation for 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)piperidine-3-carboxamide?

The canonical SMILES for 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)piperidine-3-carboxamide is CCC1Oc2cc(S(=O)(=O)N3CCCC(C(=O)NCC(C)c4ccccc4)C3)c(C)cc2NC1=O.

What is the InChIKey of 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)piperidine-3-carboxamide?

The InChIKey is WGXGJOODNPBXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-4-22-26(31)28-21-13-17(2)24(14-23(21)34-22)35(32,33)29-12-8-11-20(16-29)25(30)27-15-18(3)19-9-6-5-7-10-19/h5-7,9-10,13-14,18,20,22H,4,8,11-12,15-16H2,1-3H3,(H,27,30)(H,28,31).

What are the key properties of 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)piperidine-3-carboxamide?

1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)piperidine-3-carboxamide has a molecular weight of 499.63 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 50764720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).