1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide

C32H41ClN4O5S — CID 90887857

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide (PubChem CID 90887857) has the molecular formula C32H41ClN4O5S and a molecular weight of 629.22 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 90887857
• Molecular Formula: C32H41ClN4O5S
• Molecular Weight: 629.22 g/mol
• Exact Mass: 628.25
• IUPAC Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
• SMILES: CC(=O)N1CCC(C(=O)N(CCCN2CC3CN(C(=O)c4ccccc4S(C)(=O)=O)CC3C2)c2ccc(C)c(Cl)c2)CC1
• InChI: InChI=1S/C32H41ClN4O5S/c1-22-9-10-27(17-29(22)33)37(31(39)24-11-15-35(16-12-24)23(2)38)14-6-13-34-18-25-20-36(21-26(25)19-34)32(40)28-7-4-5-8-30(28)43(3,41)42/h4-5,7-10,17,24-26H,6,11-16,18-21H2,1-3H3
• InChIKey: MJJOKMKYALTZSD-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 98.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.22
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide (CID 90887857) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide?

The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CC3CN(C(=O)c4ccccc4S(C)(=O)=O)CC3C2)c2ccc(C)c(Cl)c2)CC1.

What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide?

The InChIKey is MJJOKMKYALTZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN4O5S/c1-22-9-10-27(17-29(22)33)37(31(39)24-11-15-35(16-12-24)23(2)38)14-6-13-34-18-25-20-36(21-26(25)19-34)32(40)28-7-4-5-8-30(28)43(3,41)42/h4-5,7-10,17,24-26H,6,11-16,18-21H2,1-3H3.

What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide?

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide has a molecular weight of 629.22 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 90887857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).