[1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylphenyl]-2-methylpropan-2-yl]sulfonylurea

C28H34ClFN4O4S — CID 69386331

About [1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylphenyl]-2-methylpropan-2-yl]sulfonylurea

[1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylphenyl]-2-methylpropan-2-yl]sulfonylurea (PubChem CID 69386331) has the molecular formula C28H34ClFN4O4S and a molecular weight of 577.12 g/mol. Its IUPAC name is [1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylphenyl]-2-methylpropan-2-yl]sulfonylurea.

Molecular Properties

• Compound Name: [1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylphenyl]-2-methylpropan-2-yl]sulfonylurea
• PubChem CID: 69386331
• Molecular Formula: C28H34ClFN4O4S
• Molecular Weight: 577.12 g/mol
• Exact Mass: 576.20
• IUPAC Name: [1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylphenyl]-2-methylpropan-2-yl]sulfonylurea
• SMILES: Cc1cc(/C=C/C(=O)N2C3CCC2CN(Cc2ccc(F)cc2)C3)c(CC(C)(C)S(=O)(=O)NC(N)=O)cc1Cl
• InChI: InChI=1S/C28H34ClFN4O4S/c1-18-12-20(21(13-25(18)29)14-28(2,3)39(37,38)32-27(31)36)6-11-26(35)34-23-9-10-24(34)17-33(16-23)15-19-4-7-22(30)8-5-19/h4-8,11-13,23-24H,9-10,14-17H2,1-3H3,(H3,31,32,36)/b11-6+
• InChIKey: ZCRBSUULOTWGQA-IZZDOVSWSA-N
• XLogP: 4.00
• TPSA: 112.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.12
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylphenyl]-2-methylpropan-2-yl]sulfonylurea?

The IUPAC name of [1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylphenyl]-2-methylpropan-2-yl]sulfonylurea (CID 69386331) is [1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylphenyl]-2-methylpropan-2-yl]sulfonylurea.

What is the SMILES notation for [1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylphenyl]-2-methylpropan-2-yl]sulfonylurea?

The canonical SMILES for [1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylphenyl]-2-methylpropan-2-yl]sulfonylurea is Cc1cc(/C=C/C(=O)N2C3CCC2CN(Cc2ccc(F)cc2)C3)c(CC(C)(C)S(=O)(=O)NC(N)=O)cc1Cl.

What is the InChIKey of [1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylphenyl]-2-methylpropan-2-yl]sulfonylurea?

The InChIKey is ZCRBSUULOTWGQA-IZZDOVSWSA-N. The full InChI is InChI=1S/C28H34ClFN4O4S/c1-18-12-20(21(13-25(18)29)14-28(2,3)39(37,38)32-27(31)36)6-11-26(35)34-23-9-10-24(34)17-33(16-23)15-19-4-7-22(30)8-5-19/h4-8,11-13,23-24H,9-10,14-17H2,1-3H3,(H3,31,32,36)/b11-6+.

What are the key properties of [1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylphenyl]-2-methylpropan-2-yl]sulfonylurea?

[1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylphenyl]-2-methylpropan-2-yl]sulfonylurea has a molecular weight of 577.12 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-methylphenyl]-2-methylpropan-2-yl]sulfonylurea is sourced from PubChem (CID 69386331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).