(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C27H35N3O4S — CID 43925973

About (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 43925973) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
• PubChem CID: 43925973
• Molecular Formula: C27H35N3O4S
• Molecular Weight: 497.66 g/mol
• Exact Mass: 497.23
• IUPAC Name: (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
• SMILES: CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)N1CCN(C/C=C/c3ccccc3)CC1)O2
• InChI: InChI=1S/C27H35N3O4S/c1-27(2,3)22-12-13-24-23(19-22)30(35(4,32)33)20-25(34-24)26(31)29-17-15-28(16-18-29)14-8-11-21-9-6-5-7-10-21/h5-13,19,25H,14-18,20H2,1-4H3/b11-8+
• InChIKey: PFRZUFGYXAAEPB-DHZHZOJOSA-N
• XLogP: 3.37
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.66
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The IUPAC name of (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 43925973) is (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

What is the SMILES notation for (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The canonical SMILES for (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)N1CCN(C/C=C/c3ccccc3)CC1)O2.

What is the InChIKey of (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The InChIKey is PFRZUFGYXAAEPB-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-27(2,3)22-12-13-24-23(19-22)30(35(4,32)33)20-25(34-24)26(31)29-17-15-28(16-18-29)14-8-11-21-9-6-5-7-10-21/h5-13,19,25H,14-18,20H2,1-4H3/b11-8+.

What are the key properties of (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 497.66 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 43925973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).