N-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]methanesulfonamide

C33H39N5O5S2Si — CID 86701639

IUPACN-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]methanesulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(C(NS(C)(=O)=O)c4nc5ccc(C#N)cc5n4COCC[Si](C)(C)C)c(C)cc(C)c32)cc1
InChIInChI=1S/C33H39N5O5S2Si/c1-22-8-11-26(12-9-22)45(41,42)38-15-14-27-30(23(2)18-24(3)32(27)38)31(36-44(4,39)40)33-35-28-13-10-25(20-34)19-29(28)37(33)21-43-16-17-46(5,6)7/h8-15,18-19,31,36H,16-17,21H2,1-7H3
InChIKeyNUMSQLOKFNAQPE-UHFFFAOYSA-N
MW677.93 g/mol
LogP5.98
Rot. Bonds11

About N-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]methanesulfonamide

N-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]methanesulfonamide (PubChem CID 86701639) has the molecular formula C33H39N5O5S2Si and a molecular weight of 677.93 g/mol. Its IUPAC name is N-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]methanesulfonamide
PubChem CID86701639
Molecular FormulaC33H39N5O5S2Si
Molecular Weight677.93 g/mol
Exact Mass677.22
IUPAC NameN-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]methanesulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(C(NS(C)(=O)=O)c4nc5ccc(C#N)cc5n4COCC[Si](C)(C)C)c(C)cc(C)c32)cc1
InChIInChI=1S/C33H39N5O5S2Si/c1-22-8-11-26(12-9-22)45(41,42)38-15-14-27-30(23(2)18-24(3)32(27)38)31(36-44(4,39)40)33-35-28-13-10-25(20-34)19-29(28)37(33)21-43-16-17-46(5,6)7/h8-15,18-19,31,36H,16-17,21H2,1-7H3
InChIKeyNUMSQLOKFNAQPE-UHFFFAOYSA-N
XLogP5.98
TPSA136.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.93
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-2,2,2-trifluoro-N-methylacetamide;N-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
CID 158180178
2-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindole-4-carbonyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 86701612
2-[1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfonylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 86701461
2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 86701472
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
2-[[5-ethyl-7-methyl-1-(4-methylphenyl)sulfonyl-3-phenylindol-4-yl]-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile;2-[[5-ethyl-7-methyl-1-(4-methylphenyl)sulfonyl-3-phenylindol-4-yl]-hydroxymethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 162025136
2-[[7-methyl-1-(4-methylphenyl)sulfonyl-5-(2-trimethylsilylethoxymethoxymethyl)indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 86701556
tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-3-methoxy-2-methyl-3-oxopropyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-3-methoxy-2-methyl-3-oxopropyl]-5-methoxy-7-methylindole-1-carboxylate
CID 158911053
tert-butyl 4-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate
CID 86701445
2-[amino-(2-methoxy-4,6-dimethylphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 140748572
N-[[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[7-methyl-1-(1-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]methyl]-2-methylpropane-2-sulfinamide
CID 141457403
2-[(5-ethyl-7-methyl-1H-indol-4-yl)-methoxy-(4-methylphenyl)sulfonylmethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 90010617

Frequently Asked Questions

What is the IUPAC name of N-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]methanesulfonamide (CID 86701639) is N-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]methanesulfonamide is Cc1ccc(S(=O)(=O)n2ccc3c(C(NS(C)(=O)=O)c4nc5ccc(C#N)cc5n4COCC[Si](C)(C)C)c(C)cc(C)c32)cc1.
What is the InChIKey of N-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]methanesulfonamide?
The InChIKey is NUMSQLOKFNAQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5S2Si/c1-22-8-11-26(12-9-22)45(41,42)38-15-14-27-30(23(2)18-24(3)32(27)38)31(36-44(4,39)40)33-35-28-13-10-25(20-34)19-29(28)37(33)21-43-16-17-46(5,6)7/h8-15,18-19,31,36H,16-17,21H2,1-7H3.
What are the key properties of N-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]methanesulfonamide?
N-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]methanesulfonamide has a molecular weight of 677.93 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[5,7-dimethyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 86701639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).