(S)-N-[(1R)-1-[5-[(1R)-1-(1,3-dioxoisoindol-2-yl)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide

C33H45F3N4O4SSi — CID 171777679

About (S)-N-[(1R)-1-[5-[(1R)-1-(1,3-dioxoisoindol-2-yl)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1R)-1-[5-[(1R)-1-(1,3-dioxoisoindol-2-yl)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide (PubChem CID 171777679) has the molecular formula C33H45F3N4O4SSi and a molecular weight of 678.89 g/mol. Its IUPAC name is (S)-N-[(1R)-1-[5-[(1R)-1-(1,3-dioxoisoindol-2-yl)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (S)-N-[(1R)-1-[5-[(1R)-1-(1,3-dioxoisoindol-2-yl)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 171777679
• Molecular Formula: C33H45F3N4O4SSi
• Molecular Weight: 678.89 g/mol
• Exact Mass: 678.29
• IUPAC Name: (S)-N-[(1R)-1-[5-[(1R)-1-(1,3-dioxoisoindol-2-yl)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide
• SMILES: C[C@H](c1ccc2c(c1)nc([C@@H](CC(C)(C)C(F)(F)F)N[S@@](=O)C(C)(C)C)n2COCC[Si](C)(C)C)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C33H45F3N4O4SSi/c1-21(40-29(41)23-12-10-11-13-24(23)30(40)42)22-14-15-27-25(18-22)37-28(39(27)20-44-16-17-46(7,8)9)26(38-45(43)31(2,3)4)19-32(5,6)33(34,35)36/h10-15,18,21,26,38H,16-17,19-20H2,1-9H3/t21-,26-,45+/m1/s1
• InChIKey: DRBZWQPAJXBDFP-KEJXSYOFSA-N
• XLogP: 7.78
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.89
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1R)-1-[5-[(1R)-1-(1,3-dioxoisoindol-2-yl)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (S)-N-[(1R)-1-[5-[(1R)-1-(1,3-dioxoisoindol-2-yl)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide (CID 171777679) is (S)-N-[(1R)-1-[5-[(1R)-1-(1,3-dioxoisoindol-2-yl)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (S)-N-[(1R)-1-[5-[(1R)-1-(1,3-dioxoisoindol-2-yl)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (S)-N-[(1R)-1-[5-[(1R)-1-(1,3-dioxoisoindol-2-yl)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide is C[C@H](c1ccc2c(c1)nc([C@@H](CC(C)(C)C(F)(F)F)N[S@@](=O)C(C)(C)C)n2COCC[Si](C)(C)C)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of (S)-N-[(1R)-1-[5-[(1R)-1-(1,3-dioxoisoindol-2-yl)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide?

The InChIKey is DRBZWQPAJXBDFP-KEJXSYOFSA-N. The full InChI is InChI=1S/C33H45F3N4O4SSi/c1-21(40-29(41)23-12-10-11-13-24(23)30(40)42)22-14-15-27-25(18-22)37-28(39(27)20-44-16-17-46(7,8)9)26(38-45(43)31(2,3)4)19-32(5,6)33(34,35)36/h10-15,18,21,26,38H,16-17,19-20H2,1-9H3/t21-,26-,45+/m1/s1.

What are the key properties of (S)-N-[(1R)-1-[5-[(1R)-1-(1,3-dioxoisoindol-2-yl)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide?

(S)-N-[(1R)-1-[5-[(1R)-1-(1,3-dioxoisoindol-2-yl)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide has a molecular weight of 678.89 g/mol, XLogP of 7.78, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-N-[(1R)-1-[5-[(1R)-1-(1,3-dioxoisoindol-2-yl)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 171777679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).