N-[(4-carbamimidoylphenyl)methyl]-3-[(3-carbamimidoylphenyl)sulfonylamino]propanamide;bis(2,2,2-trifluoroacetic acid)

C22H24F6N6O7S — CID 71477981

About N-[(4-carbamimidoylphenyl)methyl]-3-[(3-carbamimidoylphenyl)sulfonylamino]propanamide;bis(2,2,2-trifluoroacetic acid)

N-[(4-carbamimidoylphenyl)methyl]-3-[(3-carbamimidoylphenyl)sulfonylamino]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 71477981) has the molecular formula C22H24F6N6O7S and a molecular weight of 630.52 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-3-[(3-carbamimidoylphenyl)sulfonylamino]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(4-carbamimidoylphenyl)methyl]-3-[(3-carbamimidoylphenyl)sulfonylamino]propanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 71477981
• Molecular Formula: C22H24F6N6O7S
• Molecular Weight: 630.52 g/mol
• Exact Mass: 630.13
• IUPAC Name: N-[(4-carbamimidoylphenyl)methyl]-3-[(3-carbamimidoylphenyl)sulfonylamino]propanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CNC(=O)CCNS(=O)(=O)c2cccc(/C(N)=N/[H])c2)cc1
• InChI: InChI=1S/C18H22N6O3S.2C2HF3O2/c19-17(20)13-6-4-12(5-7-13)11-23-16(25)8-9-24-28(26,27)15-3-1-2-14(10-15)18(21)22;2*3-2(4,5)1(6)7/h1-7,10,24H,8-9,11H2,(H3,19,20)(H3,21,22)(H,23,25);2*(H,6,7)
• InChIKey: AAVOCEPUXIBXKM-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 249.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.52
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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-[(4-carbamimidoylphenyl)methyl]-3-[(3-carbamimidoylphenyl)sulfonylamino]propanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-3-[(3-carbamimidoylphenyl)sulfonylamino]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 71477981) is N-[(4-carbamimidoylphenyl)methyl]-3-[(3-carbamimidoylphenyl)sulfonylamino]propanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-3-[(3-carbamimidoylphenyl)sulfonylamino]propanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-3-[(3-carbamimidoylphenyl)sulfonylamino]propanamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CNC(=O)CCNS(=O)(=O)c2cccc(/C(N)=N/[H])c2)cc1.

What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-3-[(3-carbamimidoylphenyl)sulfonylamino]propanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AAVOCEPUXIBXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S.2C2HF3O2/c19-17(20)13-6-4-12(5-7-13)11-23-16(25)8-9-24-28(26,27)15-3-1-2-14(10-15)18(21)22;2*3-2(4,5)1(6)7/h1-7,10,24H,8-9,11H2,(H3,19,20)(H3,21,22)(H,23,25);2*(H,6,7).

What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-3-[(3-carbamimidoylphenyl)sulfonylamino]propanamide;bis(2,2,2-trifluoroacetic acid)?

N-[(4-carbamimidoylphenyl)methyl]-3-[(3-carbamimidoylphenyl)sulfonylamino]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 630.52 g/mol, XLogP of 1.51, 9 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-carbamimidoylphenyl)methyl]-3-[(3-carbamimidoylphenyl)sulfonylamino]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 71477981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).