2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide

C28H37N3O2S — CID 112765032

About 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide

2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 112765032) has the molecular formula C28H37N3O2S and a molecular weight of 479.69 g/mol. Its IUPAC name is 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
• PubChem CID: 112765032
• Molecular Formula: C28H37N3O2S
• Molecular Weight: 479.69 g/mol
• Exact Mass: 479.26
• IUPAC Name: 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
• SMILES: CN(C(=O)CSc1ccccc1C(=O)NCC(c1ccccc1)N1CCCC1)C1CCCCC1
• InChI: InChI=1S/C28H37N3O2S/c1-30(23-14-6-3-7-15-23)27(32)21-34-26-17-9-8-16-24(26)28(33)29-20-25(31-18-10-11-19-31)22-12-4-2-5-13-22/h2,4-5,8-9,12-13,16-17,23,25H,3,6-7,10-11,14-15,18-21H2,1H3,(H,29,33)
• InChIKey: IUNIPRZBJMKAAE-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.69
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide?

The IUPAC name of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide (CID 112765032) is 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide.

What is the SMILES notation for 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide?

The canonical SMILES for 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide is CN(C(=O)CSc1ccccc1C(=O)NCC(c1ccccc1)N1CCCC1)C1CCCCC1.

What is the InChIKey of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide?

The InChIKey is IUNIPRZBJMKAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2S/c1-30(23-14-6-3-7-15-23)27(32)21-34-26-17-9-8-16-24(26)28(33)29-20-25(31-18-10-11-19-31)22-12-4-2-5-13-22/h2,4-5,8-9,12-13,16-17,23,25H,3,6-7,10-11,14-15,18-21H2,1H3,(H,29,33).

What are the key properties of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide?

2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 479.69 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 112765032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).