[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-[[1-[(2-methylpropan-2-yl)oxy]-4-(oxomethylidene)imidazolidin-2-ylidene]amino]cyclohexyl]methanone

C29H36ClN5O5S — CID 176527041

About [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-[[1-[(2-methylpropan-2-yl)oxy]-4-(oxomethylidene)imidazolidin-2-ylidene]amino]cyclohexyl]methanone

[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-[[1-[(2-methylpropan-2-yl)oxy]-4-(oxomethylidene)imidazolidin-2-ylidene]amino]cyclohexyl]methanone (PubChem CID 176527041) has the molecular formula C29H36ClN5O5S and a molecular weight of 602.16 g/mol. Its IUPAC name is [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-[[1-[(2-methylpropan-2-yl)oxy]-4-(oxomethylidene)imidazolidin-2-ylidene]amino]cyclohexyl]methanone.

Molecular Properties

• Compound Name: [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-[[1-[(2-methylpropan-2-yl)oxy]-4-(oxomethylidene)imidazolidin-2-ylidene]amino]cyclohexyl]methanone
• PubChem CID: 176527041
• Molecular Formula: C29H36ClN5O5S
• Molecular Weight: 602.16 g/mol
• Exact Mass: 601.21
• IUPAC Name: [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-[[1-[(2-methylpropan-2-yl)oxy]-4-(oxomethylidene)imidazolidin-2-ylidene]amino]cyclohexyl]methanone
• SMILES: CC(C)(C)ON1CC(=C=O)N/C1=N/C1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)CC1
• InChI: InChI=1S/C29H36ClN5O5S/c1-29(2,3)40-35-18-25(19-36)32-28(35)31-24-9-5-20(6-10-24)27(37)33-12-14-34(15-13-33)41(38,39)26-11-7-21-16-23(30)8-4-22(21)17-26/h4,7-8,11,16-17,20,24H,5-6,9-10,12-15,18H2,1-3H3,(H,31,32)
• InChIKey: FPWUTFHWPAFKGJ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 111.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.16
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-[[1-[(2-methylpropan-2-yl)oxy]-4-(oxomethylidene)imidazolidin-2-ylidene]amino]cyclohexyl]methanone?

The IUPAC name of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-[[1-[(2-methylpropan-2-yl)oxy]-4-(oxomethylidene)imidazolidin-2-ylidene]amino]cyclohexyl]methanone (CID 176527041) is [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-[[1-[(2-methylpropan-2-yl)oxy]-4-(oxomethylidene)imidazolidin-2-ylidene]amino]cyclohexyl]methanone.

What is the SMILES notation for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-[[1-[(2-methylpropan-2-yl)oxy]-4-(oxomethylidene)imidazolidin-2-ylidene]amino]cyclohexyl]methanone?

The canonical SMILES for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-[[1-[(2-methylpropan-2-yl)oxy]-4-(oxomethylidene)imidazolidin-2-ylidene]amino]cyclohexyl]methanone is CC(C)(C)ON1CC(=C=O)N/C1=N/C1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)CC1.

What is the InChIKey of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-[[1-[(2-methylpropan-2-yl)oxy]-4-(oxomethylidene)imidazolidin-2-ylidene]amino]cyclohexyl]methanone?

The InChIKey is FPWUTFHWPAFKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O5S/c1-29(2,3)40-35-18-25(19-36)32-28(35)31-24-9-5-20(6-10-24)27(37)33-12-14-34(15-13-33)41(38,39)26-11-7-21-16-23(30)8-4-22(21)17-26/h4,7-8,11,16-17,20,24H,5-6,9-10,12-15,18H2,1-3H3,(H,31,32).

What are the key properties of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-[[1-[(2-methylpropan-2-yl)oxy]-4-(oxomethylidene)imidazolidin-2-ylidene]amino]cyclohexyl]methanone?

[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-[[1-[(2-methylpropan-2-yl)oxy]-4-(oxomethylidene)imidazolidin-2-ylidene]amino]cyclohexyl]methanone has a molecular weight of 602.16 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-[[1-[(2-methylpropan-2-yl)oxy]-4-(oxomethylidene)imidazolidin-2-ylidene]amino]cyclohexyl]methanone is sourced from PubChem (CID 176527041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).