2-[4-[(2S)-4-(benzenesulfonyl)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

C25H32F3N3O4S — CID 66582485

About 2-[4-[(2S)-4-(benzenesulfonyl)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

2-[4-[(2S)-4-(benzenesulfonyl)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 66582485) has the molecular formula C25H32F3N3O4S and a molecular weight of 527.61 g/mol. Its IUPAC name is 2-[4-[(2S)-4-(benzenesulfonyl)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[(2S)-4-(benzenesulfonyl)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 66582485
• Molecular Formula: C25H32F3N3O4S
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.21
• IUPAC Name: 2-[4-[(2S)-4-(benzenesulfonyl)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
• SMILES: C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
• InChI: InChI=1S/C25H32F3N3O4S/c1-19-18-35-15-14-29(19)16-22-17-30(36(33,34)23-6-4-3-5-7-23)12-13-31(22)21-10-8-20(9-11-21)24(2,32)25(26,27)28/h3-11,19,22,32H,12-18H2,1-2H3/t19-,22-,24?/m0/s1
• InChIKey: NPXZIKPBBIOCDU-XUPADYDASA-N
• XLogP: 3.06
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-4-(benzenesulfonyl)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 2-[4-[(2S)-4-(benzenesulfonyl)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 66582485) is 2-[4-[(2S)-4-(benzenesulfonyl)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 2-[4-[(2S)-4-(benzenesulfonyl)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 2-[4-[(2S)-4-(benzenesulfonyl)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1.

What is the InChIKey of 2-[4-[(2S)-4-(benzenesulfonyl)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?

The InChIKey is NPXZIKPBBIOCDU-XUPADYDASA-N. The full InChI is InChI=1S/C25H32F3N3O4S/c1-19-18-35-15-14-29(19)16-22-17-30(36(33,34)23-6-4-3-5-7-23)12-13-31(22)21-10-8-20(9-11-21)24(2,32)25(26,27)28/h3-11,19,22,32H,12-18H2,1-2H3/t19-,22-,24?/m0/s1.

What are the key properties of 2-[4-[(2S)-4-(benzenesulfonyl)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?

2-[4-[(2S)-4-(benzenesulfonyl)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 527.61 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-4-(benzenesulfonyl)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 66582485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).