N-[(2S,3R)-3-(benzhydrylideneamino)-1,1,1-trifluoro-3-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-2-sulfinamide

C27H29F3N2O2S — CID 122219189

About N-[(2S,3R)-3-(benzhydrylideneamino)-1,1,1-trifluoro-3-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-2-sulfinamide

N-[(2S,3R)-3-(benzhydrylideneamino)-1,1,1-trifluoro-3-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 122219189) has the molecular formula C27H29F3N2O2S and a molecular weight of 502.60 g/mol. Its IUPAC name is N-[(2S,3R)-3-(benzhydrylideneamino)-1,1,1-trifluoro-3-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-(benzhydrylideneamino)-1,1,1-trifluoro-3-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 122219189
• Molecular Formula: C27H29F3N2O2S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.19
• IUPAC Name: N-[(2S,3R)-3-(benzhydrylideneamino)-1,1,1-trifluoro-3-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-2-sulfinamide
• SMILES: COc1ccccc1[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](NS(=O)C(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C27H29F3N2O2S/c1-26(2,3)35(33)32-25(27(28,29)30)24(21-17-11-12-18-22(21)34-4)31-23(19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-18,24-25,32H,1-4H3/t24-,25+,35?/m1/s1
• InChIKey: JLSOJUJYYKVSTK-AHBHZOJSSA-N
• XLogP: 6.26
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-(benzhydrylideneamino)-1,1,1-trifluoro-3-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[(2S,3R)-3-(benzhydrylideneamino)-1,1,1-trifluoro-3-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-2-sulfinamide (CID 122219189) is N-[(2S,3R)-3-(benzhydrylideneamino)-1,1,1-trifluoro-3-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for N-[(2S,3R)-3-(benzhydrylideneamino)-1,1,1-trifluoro-3-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[(2S,3R)-3-(benzhydrylideneamino)-1,1,1-trifluoro-3-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-2-sulfinamide is COc1ccccc1[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](NS(=O)C(C)(C)C)C(F)(F)F.

What is the InChIKey of N-[(2S,3R)-3-(benzhydrylideneamino)-1,1,1-trifluoro-3-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is JLSOJUJYYKVSTK-AHBHZOJSSA-N. The full InChI is InChI=1S/C27H29F3N2O2S/c1-26(2,3)35(33)32-25(27(28,29)30)24(21-17-11-12-18-22(21)34-4)31-23(19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-18,24-25,32H,1-4H3/t24-,25+,35?/m1/s1.

What are the key properties of N-[(2S,3R)-3-(benzhydrylideneamino)-1,1,1-trifluoro-3-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-2-sulfinamide?

N-[(2S,3R)-3-(benzhydrylideneamino)-1,1,1-trifluoro-3-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 502.60 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-(benzhydrylideneamino)-1,1,1-trifluoro-3-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 122219189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).