N-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide

C23H25FN4O4S2 — CID 30889080

About N-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide

N-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide (PubChem CID 30889080) has the molecular formula C23H25FN4O4S2 and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide
• PubChem CID: 30889080
• Molecular Formula: C23H25FN4O4S2
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.13
• IUPAC Name: N-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide
• SMILES: C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1
• InChI: InChI=1S/C23H25FN4O4S2/c1-17(25-34(31,32)19-10-8-18(9-11-19)28(29)30)23(22-7-4-16-33-22)27-14-12-26(13-15-27)21-6-3-2-5-20(21)24/h2-11,16-17,23,25H,12-15H2,1H3/t17-,23+/m0/s1
• InChIKey: NUCQDKDVZIWTNN-GAJHUEQPSA-N
• XLogP: 4.03
• TPSA: 95.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
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 N-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide?

The IUPAC name of N-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide (CID 30889080) is N-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide.

What is the SMILES notation for N-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide?

The canonical SMILES for N-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide is C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1.

What is the InChIKey of N-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide?

The InChIKey is NUCQDKDVZIWTNN-GAJHUEQPSA-N. The full InChI is InChI=1S/C23H25FN4O4S2/c1-17(25-34(31,32)19-10-8-18(9-11-19)28(29)30)23(22-7-4-16-33-22)27-14-12-26(13-15-27)21-6-3-2-5-20(21)24/h2-11,16-17,23,25H,12-15H2,1H3/t17-,23+/m0/s1.

What are the key properties of N-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide?

N-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide has a molecular weight of 504.61 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 30889080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).