N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-methylsulfonylcyclohexane-1-carboxamide

C₂₂H₄₀FN₅O₃S — CID 140623194

About N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-methylsulfonylcyclohexane-1-carboxamide

N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-methylsulfonylcyclohexane-1-carboxamide (PubChem CID 140623194) has the molecular formula C₂₂H₄₀FN₅O₃S and a molecular weight of 473.66 g/mol. Its IUPAC name is N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-methylsulfonylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-methylsulfonylcyclohexane-1-carboxamide
• PubChem CID: 140623194
• Molecular Formula: C₂₂H₄₀FN₅O₃S
• Molecular Weight: 473.66 g/mol
• Exact Mass: 473.28
• IUPAC Name: N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-methylsulfonylcyclohexane-1-carboxamide
• SMILES: CC(C)(C)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCC(S(C)(=O)=O)CC1
• InChI: InChI=1S/C22H40FN5O3S/c1-22(2,3)26-21(25-20(29)15-7-11-17(12-8-15)32(4,30)31)24-19-13-18(27-28-19)14-5-9-16(23)10-6-14/h14-19,27-28H,5-13H2,1-4H3,(H2,24,25,26,29)
• InChIKey: XZUFVUGPJMWHBC-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 111.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.66
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-methylsulfonylcyclohexane-1-carboxamide?

The IUPAC name of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-methylsulfonylcyclohexane-1-carboxamide (CID 140623194) is N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-methylsulfonylcyclohexane-1-carboxamide.

What is the SMILES notation for N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-methylsulfonylcyclohexane-1-carboxamide?

The canonical SMILES for N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-methylsulfonylcyclohexane-1-carboxamide is CC(C)(C)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCC(S(C)(=O)=O)CC1.

What is the InChIKey of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-methylsulfonylcyclohexane-1-carboxamide?

The InChIKey is XZUFVUGPJMWHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40FN5O3S/c1-22(2,3)26-21(25-20(29)15-7-11-17(12-8-15)32(4,30)31)24-19-13-18(27-28-19)14-5-9-16(23)10-6-14/h14-19,27-28H,5-13H2,1-4H3,(H2,24,25,26,29).

What are the key properties of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-methylsulfonylcyclohexane-1-carboxamide?

N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-methylsulfonylcyclohexane-1-carboxamide has a molecular weight of 473.66 g/mol, XLogP of 2.17, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-methylsulfonylcyclohexane-1-carboxamide is sourced from PubChem (CID 140623194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 140623194 — identifiers, structure, computed properties (public domain)

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