3-chloro-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethyl]benzamide

C31H34ClN3O3S — CID 42725239

About 3-chloro-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethyl]benzamide

3-chloro-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethyl]benzamide (PubChem CID 42725239) has the molecular formula C31H34ClN3O3S and a molecular weight of 564.15 g/mol. Its IUPAC name is 3-chloro-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethyl]benzamide
• PubChem CID: 42725239
• Molecular Formula: C31H34ClN3O3S
• Molecular Weight: 564.15 g/mol
• Exact Mass: 563.20
• IUPAC Name: 3-chloro-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethyl]benzamide
• SMILES: COc1ccccc1/C=C/CN(CCN1CCN(C(=O)CSc2ccccc2)CC1)C(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C31H34ClN3O3S/c1-38-29-15-6-5-9-25(29)11-8-16-35(31(37)26-10-7-12-27(32)23-26)22-19-33-17-20-34(21-18-33)30(36)24-39-28-13-3-2-4-14-28/h2-15,23H,16-22,24H2,1H3/b11-8+
• InChIKey: YXFBKKUEDPNWEA-DHZHZOJOSA-N
• XLogP: 5.44
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.15
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethyl]benzamide?

The IUPAC name of 3-chloro-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethyl]benzamide (CID 42725239) is 3-chloro-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for 3-chloro-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for 3-chloro-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethyl]benzamide is COc1ccccc1/C=C/CN(CCN1CCN(C(=O)CSc2ccccc2)CC1)C(=O)c1cccc(Cl)c1.

What is the InChIKey of 3-chloro-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethyl]benzamide?

The InChIKey is YXFBKKUEDPNWEA-DHZHZOJOSA-N. The full InChI is InChI=1S/C31H34ClN3O3S/c1-38-29-15-6-5-9-25(29)11-8-16-35(31(37)26-10-7-12-27(32)23-26)22-19-33-17-20-34(21-18-33)30(36)24-39-28-13-3-2-4-14-28/h2-15,23H,16-22,24H2,1H3/b11-8+.

What are the key properties of 3-chloro-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethyl]benzamide?

3-chloro-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 564.15 g/mol, XLogP of 5.44, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 42725239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).