N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-2-methylpropane-2-sulfinamide

C37H47N5O4S3Si — CID 86701465

About N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-2-methylpropane-2-sulfinamide

N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 86701465) has the molecular formula C37H47N5O4S3Si and a molecular weight of 750.10 g/mol. Its IUPAC name is N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 86701465
• Molecular Formula: C37H47N5O4S3Si
• Molecular Weight: 750.10 g/mol
• Exact Mass: 749.26
• IUPAC Name: N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-2-methylpropane-2-sulfinamide
• SMILES: CSc1cc(C)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1C(C)(NS(=O)C(C)(C)C)c1nc2cc(C#N)ccc2n1COCC[Si](C)(C)C
• InChI: InChI=1S/C37H47N5O4S3Si/c1-25-11-14-28(15-12-25)49(44,45)42-18-17-29-33(32(47-7)21-26(2)34(29)42)37(6,40-48(43)36(3,4)5)35-39-30-22-27(23-38)13-16-31(30)41(35)24-46-19-20-50(8,9)10/h11-18,21-22,40H,19-20,24H2,1-10H3
• InChIKey: QVDDNPXOEWALIG-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 119.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.10
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-2-methylpropane-2-sulfinamide (CID 86701465) is N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-2-methylpropane-2-sulfinamide is CSc1cc(C)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1C(C)(NS(=O)C(C)(C)C)c1nc2cc(C#N)ccc2n1COCC[Si](C)(C)C.

What is the InChIKey of N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-2-methylpropane-2-sulfinamide?

The InChIKey is QVDDNPXOEWALIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O4S3Si/c1-25-11-14-28(15-12-25)49(44,45)42-18-17-29-33(32(47-7)21-26(2)34(29)42)37(6,40-48(43)36(3,4)5)35-39-30-22-27(23-38)13-16-31(30)41(35)24-46-19-20-50(8,9)10/h11-18,21-22,40H,19-20,24H2,1-10H3.

What are the key properties of N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-2-methylpropane-2-sulfinamide?

N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 750.10 g/mol, XLogP of 8.07, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 86701465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).