2-methyl-2-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methylamino]propan-1-ol

C24H32F3N3O4S2 — CID 123222403

About 2-methyl-2-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methylamino]propan-1-ol

2-methyl-2-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methylamino]propan-1-ol (PubChem CID 123222403) has the molecular formula C24H32F3N3O4S2 and a molecular weight of 547.67 g/mol. Its IUPAC name is 2-methyl-2-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methylamino]propan-1-ol.

Molecular Properties

• Compound Name: 2-methyl-2-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methylamino]propan-1-ol
• PubChem CID: 123222403
• Molecular Formula: C24H32F3N3O4S2
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.18
• IUPAC Name: 2-methyl-2-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methylamino]propan-1-ol
• SMILES: CC(C)(CO)NC[C@@H]1CN(S(=O)(=O)c2ccccc2S)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1
• InChI: InChI=1S/C24H32F3N3O4S2/c1-22(2,16-31)28-14-19-15-29(36(33,34)21-7-5-4-6-20(21)35)12-13-30(19)18-10-8-17(9-11-18)23(3,32)24(25,26)27/h4-11,19,28,31-32,35H,12-16H2,1-3H3/t19-,23-/m1/s1
• InChIKey: IBEVPMLRABIJJI-AUSIDOKSSA-N
• XLogP: 2.99
• TPSA: 93.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methylamino]propan-1-ol?

The IUPAC name of 2-methyl-2-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methylamino]propan-1-ol (CID 123222403) is 2-methyl-2-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methylamino]propan-1-ol.

What is the SMILES notation for 2-methyl-2-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methylamino]propan-1-ol?

The canonical SMILES for 2-methyl-2-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methylamino]propan-1-ol is CC(C)(CO)NC[C@@H]1CN(S(=O)(=O)c2ccccc2S)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1.

What is the InChIKey of 2-methyl-2-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methylamino]propan-1-ol?

The InChIKey is IBEVPMLRABIJJI-AUSIDOKSSA-N. The full InChI is InChI=1S/C24H32F3N3O4S2/c1-22(2,16-31)28-14-19-15-29(36(33,34)21-7-5-4-6-20(21)35)12-13-30(19)18-10-8-17(9-11-18)23(3,32)24(25,26)27/h4-11,19,28,31-32,35H,12-16H2,1-3H3/t19-,23-/m1/s1.

What are the key properties of 2-methyl-2-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methylamino]propan-1-ol?

2-methyl-2-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methylamino]propan-1-ol has a molecular weight of 547.67 g/mol, XLogP of 2.99, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methylamino]propan-1-ol is sourced from PubChem (CID 123222403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).