3-(3-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]urea

C30H39ClN4O3S — CID 42708554

About 3-(3-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]urea

3-(3-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]urea (PubChem CID 42708554) has the molecular formula C30H39ClN4O3S and a molecular weight of 571.19 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]urea
• PubChem CID: 42708554
• Molecular Formula: C30H39ClN4O3S
• Molecular Weight: 571.19 g/mol
• Exact Mass: 570.24
• IUPAC Name: 3-(3-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]urea
• SMILES: Cc1ccc(S(=O)(=O)N2CCN(CCN(CC3=CCC4CC3C4(C)C)C(=O)Nc3cccc(Cl)c3)CC2)cc1
• InChI: InChI=1S/C30H39ClN4O3S/c1-22-7-11-27(12-8-22)39(37,38)35-17-14-33(15-18-35)13-16-34(29(36)32-26-6-4-5-25(31)20-26)21-23-9-10-24-19-28(23)30(24,2)3/h4-9,11-12,20,24,28H,10,13-19,21H2,1-3H3,(H,32,36)
• InChIKey: UEFHSSPDNYLKMR-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.19
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]urea?

The IUPAC name of 3-(3-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]urea (CID 42708554) is 3-(3-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]urea.

What is the SMILES notation for 3-(3-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]urea?

The canonical SMILES for 3-(3-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]urea is Cc1ccc(S(=O)(=O)N2CCN(CCN(CC3=CCC4CC3C4(C)C)C(=O)Nc3cccc(Cl)c3)CC2)cc1.

What is the InChIKey of 3-(3-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]urea?

The InChIKey is UEFHSSPDNYLKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN4O3S/c1-22-7-11-27(12-8-22)39(37,38)35-17-14-33(15-18-35)13-16-34(29(36)32-26-6-4-5-25(31)20-26)21-23-9-10-24-19-28(23)30(24,2)3/h4-9,11-12,20,24,28H,10,13-19,21H2,1-3H3,(H,32,36).

What are the key properties of 3-(3-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]urea?

3-(3-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]urea has a molecular weight of 571.19 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]urea is sourced from PubChem (CID 42708554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).