3,5-diamino-6-chloro-N-[N'-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]carbamimidoyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C23H24ClF3N8O6S — CID 87764752

About 3,5-diamino-6-chloro-N-[N'-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]carbamimidoyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

3,5-diamino-6-chloro-N-[N'-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]carbamimidoyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87764752) has the molecular formula C23H24ClF3N8O6S and a molecular weight of 633.01 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]carbamimidoyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]carbamimidoyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87764752
• Molecular Formula: C23H24ClF3N8O6S
• Molecular Weight: 633.01 g/mol
• Exact Mass: 632.12
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]carbamimidoyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: N/C(=N\CCNS(=O)(=O)c1ccc(OCc2ccccc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H23ClN8O4S.C2HF3O2/c22-17-19(24)29-18(23)16(28-17)20(31)30-21(25)26-10-11-27-35(32,33)15-8-6-14(7-9-15)34-12-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-9,27H,10-12H2,(H4,23,24,29)(H3,25,26,30,31);(H,6,7)
• InChIKey: HDTYWLHLYAAUTJ-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 238.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.01
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 3,5-diamino-6-chloro-N-[N'-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]carbamimidoyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]carbamimidoyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 87764752) is 3,5-diamino-6-chloro-N-[N'-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]carbamimidoyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]carbamimidoyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]carbamimidoyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is N/C(=N\CCNS(=O)(=O)c1ccc(OCc2ccccc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.O=C(O)C(F)(F)F.

What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]carbamimidoyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is HDTYWLHLYAAUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN8O4S.C2HF3O2/c22-17-19(24)29-18(23)16(28-17)20(31)30-21(25)26-10-11-27-35(32,33)15-8-6-14(7-9-15)34-12-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-9,27H,10-12H2,(H4,23,24,29)(H3,25,26,30,31);(H,6,7).

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]carbamimidoyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

3,5-diamino-6-chloro-N-[N'-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]carbamimidoyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 633.01 g/mol, XLogP of 1.53, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]carbamimidoyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87764752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).