tert-butyl (2S)-3-(2-fluoro-4,6-dimethylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate

C26H34FN3O6S — CID 126559750

About tert-butyl (2S)-3-(2-fluoro-4,6-dimethylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate

tert-butyl (2S)-3-(2-fluoro-4,6-dimethylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate (PubChem CID 126559750) has the molecular formula C26H34FN3O6S and a molecular weight of 535.64 g/mol. Its IUPAC name is tert-butyl (2S)-3-(2-fluoro-4,6-dimethylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-3-(2-fluoro-4,6-dimethylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
• PubChem CID: 126559750
• Molecular Formula: C26H34FN3O6S
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.22
• IUPAC Name: tert-butyl (2S)-3-(2-fluoro-4,6-dimethylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
• SMILES: Cc1cc(C)c(C[C@@H](C(=O)OC(C)(C)C)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])[C@@H](C)C2)c(F)c1
• InChI: InChI=1S/C26H34FN3O6S/c1-17-13-18(2)20(21(27)14-17)15-23(25(31)36-26(4,5)6)28-11-12-29(19(3)16-28)37(34,35)24-10-8-7-9-22(24)30(32)33/h7-10,13-14,19,23H,11-12,15-16H2,1-6H3/t19-,23-/m0/s1
• InChIKey: DEUVYMILCSSZAT-CVDCTZTESA-N
• XLogP: 4.00
• TPSA: 110.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(2-fluoro-4,6-dimethylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate?

The IUPAC name of tert-butyl (2S)-3-(2-fluoro-4,6-dimethylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate (CID 126559750) is tert-butyl (2S)-3-(2-fluoro-4,6-dimethylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate.

What is the SMILES notation for tert-butyl (2S)-3-(2-fluoro-4,6-dimethylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate?

The canonical SMILES for tert-butyl (2S)-3-(2-fluoro-4,6-dimethylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate is Cc1cc(C)c(C[C@@H](C(=O)OC(C)(C)C)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])[C@@H](C)C2)c(F)c1.

What is the InChIKey of tert-butyl (2S)-3-(2-fluoro-4,6-dimethylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate?

The InChIKey is DEUVYMILCSSZAT-CVDCTZTESA-N. The full InChI is InChI=1S/C26H34FN3O6S/c1-17-13-18(2)20(21(27)14-17)15-23(25(31)36-26(4,5)6)28-11-12-29(19(3)16-28)37(34,35)24-10-8-7-9-22(24)30(32)33/h7-10,13-14,19,23H,11-12,15-16H2,1-6H3/t19-,23-/m0/s1.

What are the key properties of tert-butyl (2S)-3-(2-fluoro-4,6-dimethylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate?

tert-butyl (2S)-3-(2-fluoro-4,6-dimethylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate has a molecular weight of 535.64 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-3-(2-fluoro-4,6-dimethylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate is sourced from PubChem (CID 126559750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).