[4-[4-[(E)-C-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-N-ethoxycarbonimidoyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

C32H46ClN7O4S — CID 89085809

About [4-[4-[(E)-C-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-N-ethoxycarbonimidoyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

[4-[4-[(E)-C-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-N-ethoxycarbonimidoyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (PubChem CID 89085809) has the molecular formula C32H46ClN7O4S and a molecular weight of 660.29 g/mol. Its IUPAC name is [4-[4-[(E)-C-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-N-ethoxycarbonimidoyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-[(E)-C-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-N-ethoxycarbonimidoyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
• PubChem CID: 89085809
• Molecular Formula: C32H46ClN7O4S
• Molecular Weight: 660.29 g/mol
• Exact Mass: 659.30
• IUPAC Name: [4-[4-[(E)-C-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-N-ethoxycarbonimidoyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
• SMILES: CCO/N=C(\C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1C
• InChI: InChI=1S/C32H46ClN7O4S/c1-6-44-36-30(26-10-14-39(15-11-26)45(42,43)28-9-7-8-27(33)20-28)40-19-18-38(21-23(40)2)32(5)12-16-37(17-13-32)31(41)29-24(3)34-22-35-25(29)4/h7-9,20,22-23,26H,6,10-19,21H2,1-5H3/b36-30+
• InChIKey: YASVJOXJIFJJJT-FMIFUCRQSA-N
• XLogP: 4.20
• TPSA: 111.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.29
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(E)-C-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-N-ethoxycarbonimidoyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?

The IUPAC name of [4-[4-[(E)-C-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-N-ethoxycarbonimidoyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (CID 89085809) is [4-[4-[(E)-C-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-N-ethoxycarbonimidoyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.

What is the SMILES notation for [4-[4-[(E)-C-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-N-ethoxycarbonimidoyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?

The canonical SMILES for [4-[4-[(E)-C-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-N-ethoxycarbonimidoyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is CCO/N=C(\C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1C.

What is the InChIKey of [4-[4-[(E)-C-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-N-ethoxycarbonimidoyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?

The InChIKey is YASVJOXJIFJJJT-FMIFUCRQSA-N. The full InChI is InChI=1S/C32H46ClN7O4S/c1-6-44-36-30(26-10-14-39(15-11-26)45(42,43)28-9-7-8-27(33)20-28)40-19-18-38(21-23(40)2)32(5)12-16-37(17-13-32)31(41)29-24(3)34-22-35-25(29)4/h7-9,20,22-23,26H,6,10-19,21H2,1-5H3/b36-30+.

What are the key properties of [4-[4-[(E)-C-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-N-ethoxycarbonimidoyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?

[4-[4-[(E)-C-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-N-ethoxycarbonimidoyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone has a molecular weight of 660.29 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(E)-C-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-N-ethoxycarbonimidoyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 89085809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).