N-(4-carbamimidoylphenyl)-N'-[1-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide

C23H27F3N6O4S — CID 59506236

About N-(4-carbamimidoylphenyl)-N'-[1-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide

N-(4-carbamimidoylphenyl)-N'-[1-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide (PubChem CID 59506236) has the molecular formula C23H27F3N6O4S and a molecular weight of 540.57 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-[1-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide.

Molecular Properties

• Compound Name: N-(4-carbamimidoylphenyl)-N'-[1-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide
• PubChem CID: 59506236
• Molecular Formula: C23H27F3N6O4S
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.18
• IUPAC Name: N-(4-carbamimidoylphenyl)-N'-[1-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(S(=O)(=O)N3CCNCC3)c(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C23H27F3N6O4S/c1-14(30-20(33)13-21(34)31-17-5-2-15(3-6-17)22(27)28)16-4-7-19(18(12-16)23(24,25)26)37(35,36)32-10-8-29-9-11-32/h2-7,12,14,29H,8-11,13H2,1H3,(H3,27,28)(H,30,33)(H,31,34)
• InChIKey: ICWVGSMUTITJKZ-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 157.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-N'-[1-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide?

The IUPAC name of N-(4-carbamimidoylphenyl)-N'-[1-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide (CID 59506236) is N-(4-carbamimidoylphenyl)-N'-[1-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide.

What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-[1-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide?

The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-[1-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide is [H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(S(=O)(=O)N3CCNCC3)c(C(F)(F)F)c2)cc1.

What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-[1-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide?

The InChIKey is ICWVGSMUTITJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O4S/c1-14(30-20(33)13-21(34)31-17-5-2-15(3-6-17)22(27)28)16-4-7-19(18(12-16)23(24,25)26)37(35,36)32-10-8-29-9-11-32/h2-7,12,14,29H,8-11,13H2,1H3,(H3,27,28)(H,30,33)(H,31,34).

What are the key properties of N-(4-carbamimidoylphenyl)-N'-[1-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide?

N-(4-carbamimidoylphenyl)-N'-[1-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide has a molecular weight of 540.57 g/mol, XLogP of 1.79, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-carbamimidoylphenyl)-N'-[1-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide is sourced from PubChem (CID 59506236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).