2-ethyl-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C21H23N3O6S — CID 53065078

About 2-ethyl-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

2-ethyl-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 53065078) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-ethyl-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 2-ethyl-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
• PubChem CID: 53065078
• Molecular Formula: C21H23N3O6S
• Molecular Weight: 445.50 g/mol
• Exact Mass: 445.13
• IUPAC Name: 2-ethyl-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
• SMILES: CCC1Oc2ccc(S(=O)(=O)N3CCN(C(=O)/C=C/c4ccco4)CC3)cc2NC1=O
• InChI: InChI=1S/C21H23N3O6S/c1-2-18-21(26)22-17-14-16(6-7-19(17)30-18)31(27,28)24-11-9-23(10-12-24)20(25)8-5-15-4-3-13-29-15/h3-8,13-14,18H,2,9-12H2,1H3,(H,22,26)/b8-5+
• InChIKey: PFLJTDORSUBPAL-VMPITWQZSA-N
• XLogP: 1.94
• TPSA: 109.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.50
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?

The IUPAC name of 2-ethyl-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 53065078) is 2-ethyl-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 2-ethyl-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 2-ethyl-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is CCC1Oc2ccc(S(=O)(=O)N3CCN(C(=O)/C=C/c4ccco4)CC3)cc2NC1=O.

What is the InChIKey of 2-ethyl-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?

The InChIKey is PFLJTDORSUBPAL-VMPITWQZSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-2-18-21(26)22-17-14-16(6-7-19(17)30-18)31(27,28)24-11-9-23(10-12-24)20(25)8-5-15-4-3-13-29-15/h3-8,13-14,18H,2,9-12H2,1H3,(H,22,26)/b8-5+.

What are the key properties of 2-ethyl-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?

2-ethyl-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 445.50 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 53065078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).