1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone

C21H27ClN2O3S — CID 78817153

About 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone

1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone (PubChem CID 78817153) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone.

Molecular Properties

• Compound Name: 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
• PubChem CID: 78817153
• Molecular Formula: C21H27ClN2O3S
• Molecular Weight: 422.98 g/mol
• Exact Mass: 422.14
• IUPAC Name: 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
• SMILES: Cc1cc(C(=O)CN(C)C2CCS(=O)(=O)C2)c(C)n1CCc1ccc(Cl)cc1
• InChI: InChI=1S/C21H27ClN2O3S/c1-15-12-20(21(25)13-23(3)19-9-11-28(26,27)14-19)16(2)24(15)10-8-17-4-6-18(22)7-5-17/h4-7,12,19H,8-11,13-14H2,1-3H3
• InChIKey: BZQISWPFOBVUHC-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 59.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.98
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone?

The IUPAC name of 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone (CID 78817153) is 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone.

What is the SMILES notation for 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone?

The canonical SMILES for 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone is Cc1cc(C(=O)CN(C)C2CCS(=O)(=O)C2)c(C)n1CCc1ccc(Cl)cc1.

What is the InChIKey of 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone?

The InChIKey is BZQISWPFOBVUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3S/c1-15-12-20(21(25)13-23(3)19-9-11-28(26,27)14-19)16(2)24(15)10-8-17-4-6-18(22)7-5-17/h4-7,12,19H,8-11,13-14H2,1-3H3.

What are the key properties of 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone?

1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone has a molecular weight of 422.98 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone is sourced from PubChem (CID 78817153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).