4-[4-[(3-carbamimidoylphenyl)sulfonylamino]butanoylamino]benzoic acid;2,2,2-trifluoroacetic acid

C20H21F3N4O7S — CID 71477830

About 4-[4-[(3-carbamimidoylphenyl)sulfonylamino]butanoylamino]benzoic acid;2,2,2-trifluoroacetic acid

4-[4-[(3-carbamimidoylphenyl)sulfonylamino]butanoylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 71477830) has the molecular formula C20H21F3N4O7S and a molecular weight of 518.47 g/mol. Its IUPAC name is 4-[4-[(3-carbamimidoylphenyl)sulfonylamino]butanoylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[4-[(3-carbamimidoylphenyl)sulfonylamino]butanoylamino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 71477830
• Molecular Formula: C20H21F3N4O7S
• Molecular Weight: 518.47 g/mol
• Exact Mass: 518.11
• IUPAC Name: 4-[4-[(3-carbamimidoylphenyl)sulfonylamino]butanoylamino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(S(=O)(=O)NCCCC(=O)Nc2ccc(C(=O)O)cc2)c1
• InChI: InChI=1S/C18H20N4O5S.C2HF3O2/c19-17(20)13-3-1-4-15(11-13)28(26,27)21-10-2-5-16(23)22-14-8-6-12(7-9-14)18(24)25;3-2(4,5)1(6)7/h1,3-4,6-9,11,21H,2,5,10H2,(H3,19,20)(H,22,23)(H,24,25);(H,6,7)
• InChIKey: KOAACDTUGNMLOV-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 199.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.47
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-[4-[(3-carbamimidoylphenyl)sulfonylamino]butanoylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[4-[(3-carbamimidoylphenyl)sulfonylamino]butanoylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 71477830) is 4-[4-[(3-carbamimidoylphenyl)sulfonylamino]butanoylamino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[4-[(3-carbamimidoylphenyl)sulfonylamino]butanoylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[4-[(3-carbamimidoylphenyl)sulfonylamino]butanoylamino]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(S(=O)(=O)NCCCC(=O)Nc2ccc(C(=O)O)cc2)c1.

What is the InChIKey of 4-[4-[(3-carbamimidoylphenyl)sulfonylamino]butanoylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is KOAACDTUGNMLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S.C2HF3O2/c19-17(20)13-3-1-4-15(11-13)28(26,27)21-10-2-5-16(23)22-14-8-6-12(7-9-14)18(24)25;3-2(4,5)1(6)7/h1,3-4,6-9,11,21H,2,5,10H2,(H3,19,20)(H,22,23)(H,24,25);(H,6,7).

What are the key properties of 4-[4-[(3-carbamimidoylphenyl)sulfonylamino]butanoylamino]benzoic acid;2,2,2-trifluoroacetic acid?

4-[4-[(3-carbamimidoylphenyl)sulfonylamino]butanoylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 518.47 g/mol, XLogP of 2.00, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(3-carbamimidoylphenyl)sulfonylamino]butanoylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71477830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).