5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C24H29ClF3N3O7S — CID 146056534

About 5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146056534) has the molecular formula C24H29ClF3N3O7S and a molecular weight of 596.02 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146056534
• Molecular Formula: C24H29ClF3N3O7S
• Molecular Weight: 596.02 g/mol
• Exact Mass: 595.14
• IUPAC Name: 5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(CN(CCC(=O)N2CCNCC2)S(=O)(=O)c2cc(Cl)ccc2OC)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H28ClN3O5S.C2HF3O2/c1-30-19-5-3-4-17(14-19)16-26(11-8-22(27)25-12-9-24-10-13-25)32(28,29)21-15-18(23)6-7-20(21)31-2;3-2(4,5)1(6)7/h3-7,14-15,24H,8-13,16H2,1-2H3;(H,6,7)
• InChIKey: VNYWAORLPCYRAE-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.02
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146056534) is 5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is COc1cccc(CN(CCC(=O)N2CCNCC2)S(=O)(=O)c2cc(Cl)ccc2OC)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is VNYWAORLPCYRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O5S.C2HF3O2/c1-30-19-5-3-4-17(14-19)16-26(11-8-22(27)25-12-9-24-10-13-25)32(28,29)21-15-18(23)6-7-20(21)31-2;3-2(4,5)1(6)7/h3-7,14-15,24H,8-13,16H2,1-2H3;(H,6,7).

What are the key properties of 5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 596.02 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).