methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate;2,2,2-trifluoroacetic acid

C27H28F3N3O6S — CID 21217932

About methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate;2,2,2-trifluoroacetic acid

methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate;2,2,2-trifluoroacetic acid (PubChem CID 21217932) has the molecular formula C27H28F3N3O6S and a molecular weight of 579.60 g/mol. Its IUPAC name is methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 21217932
• Molecular Formula: C27H28F3N3O6S
• Molecular Weight: 579.60 g/mol
• Exact Mass: 579.17
• IUPAC Name: methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(C(CCc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC(=O)OC)c1
• InChI: InChI=1S/C25H27N3O4S.C2HF3O2/c1-32-24(29)17-20(19-6-5-7-21(16-19)25(26)27)13-10-18-11-14-22(15-12-18)28-33(30,31)23-8-3-2-4-9-23;3-2(4,5)1(6)7/h2-9,11-12,14-16,20,28H,10,13,17H2,1H3,(H3,26,27);(H,6,7)
• InChIKey: MTZLKTWMEJPNOU-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 159.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.60
LogP ≤ 5	4.68
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 methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate;2,2,2-trifluoroacetic acid (CID 21217932) is methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(C(CCc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC(=O)OC)c1.

What is the InChIKey of methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate;2,2,2-trifluoroacetic acid?

The InChIKey is MTZLKTWMEJPNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S.C2HF3O2/c1-32-24(29)17-20(19-6-5-7-21(16-19)25(26)27)13-10-18-11-14-22(15-12-18)28-33(30,31)23-8-3-2-4-9-23;3-2(4,5)1(6)7/h2-9,11-12,14-16,20,28H,10,13,17H2,1H3,(H3,26,27);(H,6,7).

What are the key properties of methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate;2,2,2-trifluoroacetic acid?

methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate;2,2,2-trifluoroacetic acid has a molecular weight of 579.60 g/mol, XLogP of 4.68, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21217932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).