(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

C27H27N3O7S — CID 162351655

About (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 162351655) has the molecular formula C27H27N3O7S and a molecular weight of 537.59 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 162351655
• Molecular Formula: C27H27N3O7S
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.16
• IUPAC Name: (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
• SMILES: COc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)ccc1OCc1ccccc1
• InChI: InChI=1S/C27H27N3O7S/c1-36-26-19-21(7-13-25(26)37-20-22-5-3-2-4-6-22)8-14-27(31)28-15-17-29(18-16-28)38(34,35)24-11-9-23(10-12-24)30(32)33/h2-14,19H,15-18,20H2,1H3/b14-8+
• InChIKey: CABMWKODONMORM-RIYZIHGNSA-N
• XLogP: 3.73
• TPSA: 119.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 162351655) is (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)ccc1OCc1ccccc1.

What is the InChIKey of (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is CABMWKODONMORM-RIYZIHGNSA-N. The full InChI is InChI=1S/C27H27N3O7S/c1-36-26-19-21(7-13-25(26)37-20-22-5-3-2-4-6-22)8-14-27(31)28-15-17-29(18-16-28)38(34,35)24-11-9-23(10-12-24)30(32)33/h2-14,19H,15-18,20H2,1H3/b14-8+.

What are the key properties of (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?

(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 537.59 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162351655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).