4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide

C33H41N3O5S — CID 42723964

About 4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide

4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide (PubChem CID 42723964) has the molecular formula C33H41N3O5S and a molecular weight of 591.77 g/mol. Its IUPAC name is 4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
• PubChem CID: 42723964
• Molecular Formula: C33H41N3O5S
• Molecular Weight: 591.77 g/mol
• Exact Mass: 591.28
• IUPAC Name: 4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
• SMILES: COc1ccc(C(=O)N(C/C=C/c2ccccc2OC)CCN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1
• InChI: InChI=1S/C33H41N3O5S/c1-25-23-26(2)32(27(3)24-25)42(38,39)36-21-18-34(19-22-36)17-20-35(33(37)29-12-14-30(40-4)15-13-29)16-8-10-28-9-6-7-11-31(28)41-5/h6-15,23-24H,16-22H2,1-5H3/b10-8+
• InChIKey: YGVMNAGYBDWZAZ-CSKARUKUSA-N
• XLogP: 4.79
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.77
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide?

The IUPAC name of 4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide (CID 42723964) is 4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide?

The canonical SMILES for 4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide is COc1ccc(C(=O)N(C/C=C/c2ccccc2OC)CCN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1.

What is the InChIKey of 4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide?

The InChIKey is YGVMNAGYBDWZAZ-CSKARUKUSA-N. The full InChI is InChI=1S/C33H41N3O5S/c1-25-23-26(2)32(27(3)24-25)42(38,39)36-21-18-34(19-22-36)17-20-35(33(37)29-12-14-30(40-4)15-13-29)16-8-10-28-9-6-7-11-31(28)41-5/h6-15,23-24H,16-22H2,1-5H3/b10-8+.

What are the key properties of 4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide?

4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide has a molecular weight of 591.77 g/mol, XLogP of 4.79, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 42723964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).