2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide

C28H29N3O2S — CID 112789910

About 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide

2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide (PubChem CID 112789910) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide.

Molecular Properties

• Compound Name: 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
• PubChem CID: 112789910
• Molecular Formula: C28H29N3O2S
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.20
• IUPAC Name: 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
• SMILES: COc1ccc(C(CNC(=O)c2ccccc2SCc2ccc(C#N)cc2)N2CCCC2)cc1
• InChI: InChI=1S/C28H29N3O2S/c1-33-24-14-12-23(13-15-24)26(31-16-4-5-17-31)19-30-28(32)25-6-2-3-7-27(25)34-20-22-10-8-21(18-29)9-11-22/h2-3,6-15,26H,4-5,16-17,19-20H2,1H3,(H,30,32)
• InChIKey: QUBBUQGETJXOKQ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 65.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide?

The IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide (CID 112789910) is 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide.

What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide?

The canonical SMILES for 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide is COc1ccc(C(CNC(=O)c2ccccc2SCc2ccc(C#N)cc2)N2CCCC2)cc1.

What is the InChIKey of 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide?

The InChIKey is QUBBUQGETJXOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-33-24-14-12-23(13-15-24)26(31-16-4-5-17-31)19-30-28(32)25-6-2-3-7-27(25)34-20-22-10-8-21(18-29)9-11-22/h2-3,6-15,26H,4-5,16-17,19-20H2,1H3,(H,30,32).

What are the key properties of 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide?

2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide has a molecular weight of 471.63 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide is sourced from PubChem (CID 112789910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).