4-[[2-[2-(3-bromophenyl)sulfonylhydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C28H31BrF3N5O7S — CID 68652624

About 4-[[2-[2-(3-bromophenyl)sulfonylhydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

4-[[2-[2-(3-bromophenyl)sulfonylhydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 68652624) has the molecular formula C28H31BrF3N5O7S and a molecular weight of 718.55 g/mol. Its IUPAC name is 4-[[2-[2-(3-bromophenyl)sulfonylhydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[2-[2-(3-bromophenyl)sulfonylhydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68652624
• Molecular Formula: C28H31BrF3N5O7S
• Molecular Weight: 718.55 g/mol
• Exact Mass: 717.11
• IUPAC Name: 4-[[2-[2-(3-bromophenyl)sulfonylhydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNS(=O)(=O)c2cccc(Br)c2)c2ccc(OC(C)C)c(OCC)c2)cc1
• InChI: InChI=1S/C26H30BrN5O5S.C2HF3O2/c1-4-36-23-14-18(10-13-22(23)37-16(2)3)24(30-20-11-8-17(9-12-20)25(28)29)26(33)31-32-38(34,35)21-7-5-6-19(27)15-21;3-2(4,5)1(6)7/h5-16,24,30,32H,4H2,1-3H3,(H3,28,29)(H,31,33);(H,6,7)
• InChIKey: HTABJCVZJPCWQY-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 192.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.55
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(3-bromophenyl)sulfonylhydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[2-[2-(3-bromophenyl)sulfonylhydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 68652624) is 4-[[2-[2-(3-bromophenyl)sulfonylhydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[2-[2-(3-bromophenyl)sulfonylhydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[2-[2-(3-bromophenyl)sulfonylhydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNS(=O)(=O)c2cccc(Br)c2)c2ccc(OC(C)C)c(OCC)c2)cc1.

What is the InChIKey of 4-[[2-[2-(3-bromophenyl)sulfonylhydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The InChIKey is HTABJCVZJPCWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN5O5S.C2HF3O2/c1-4-36-23-14-18(10-13-22(23)37-16(2)3)24(30-20-11-8-17(9-12-20)25(28)29)26(33)31-32-38(34,35)21-7-5-6-19(27)15-21;3-2(4,5)1(6)7/h5-16,24,30,32H,4H2,1-3H3,(H3,28,29)(H,31,33);(H,6,7).

What are the key properties of 4-[[2-[2-(3-bromophenyl)sulfonylhydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

4-[[2-[2-(3-bromophenyl)sulfonylhydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 718.55 g/mol, XLogP of 4.72, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-(3-bromophenyl)sulfonylhydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68652624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).