3-[(1S)-2-cyclopropyloxy-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2,4,6-trimethylbenzenesulfinamide

C27H39N3O3SSi — CID 172509132

IUPAC3-[(1S)-2-cyclopropyloxy-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2,4,6-trimethylbenzenesulfinamide
SMILESCc1cc(C)c(S(N)=O)c(C)c1[C@@H](COC1CC1)c1ccc2c(c1)ncn2COCC[Si](C)(C)C
InChIInChI=1S/C27H39N3O3SSi/c1-18-13-19(2)27(34(28)31)20(3)26(18)23(15-33-22-8-9-22)21-7-10-25-24(14-21)29-16-30(25)17-32-11-12-35(4,5)6/h7,10,13-14,16,22-23H,8-9,11-12,15,17,28H2,1-6H3/t23-,34?/m0/s1
InChIKeyGCJJMDUDRZHXDG-SKBWGGTPSA-N
MW513.78 g/mol
LogP5.57
Rot. Bonds11

About 3-[(1S)-2-cyclopropyloxy-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2,4,6-trimethylbenzenesulfinamide

3-[(1S)-2-cyclopropyloxy-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2,4,6-trimethylbenzenesulfinamide (PubChem CID 172509132) has the molecular formula C27H39N3O3SSi and a molecular weight of 513.78 g/mol. Its IUPAC name is 3-[(1S)-2-cyclopropyloxy-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2,4,6-trimethylbenzenesulfinamide.

Molecular Properties

Compound Name3-[(1S)-2-cyclopropyloxy-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2,4,6-trimethylbenzenesulfinamide
PubChem CID172509132
Molecular FormulaC27H39N3O3SSi
Molecular Weight513.78 g/mol
Exact Mass513.25
IUPAC Name3-[(1S)-2-cyclopropyloxy-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2,4,6-trimethylbenzenesulfinamide
SMILESCc1cc(C)c(S(N)=O)c(C)c1[C@@H](COC1CC1)c1ccc2c(c1)ncn2COCC[Si](C)(C)C
InChIInChI=1S/C27H39N3O3SSi/c1-18-13-19(2)27(34(28)31)20(3)26(18)23(15-33-22-8-9-22)21-7-10-25-24(14-21)29-16-30(25)17-32-11-12-35(4,5)6/h7,10,13-14,16,22-23H,8-9,11-12,15,17,28H2,1-6H3/t23-,34?/m0/s1
InChIKeyGCJJMDUDRZHXDG-SKBWGGTPSA-N
XLogP5.57
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.78
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[2-cyclopropyloxy-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]isoindole-1,3-dione
CID 175565972
(4S)-5-methoxy-2-methyl-4-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]pentane-2-sulfinamide
CID 177107936
(S)-N-[cyclopropyl-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methyl]-2-methylpropane-2-sulfinamide
CID 171777693
2-[1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]isoindole-1,3-dione
CID 175566095
4,4,4-trifluoro-N-[1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]butanamide
CID 175873640
methyl 1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 140802943
2-[(5,6-dichlorobenzimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 58860919
trimethyl-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]methoxy]ethyl]silane
CID 58137222
2-[(5,6-dimethoxybenzimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 67292375
2-[(6-fluorobenzimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 141393470
N-[(1R,2R)-1-[5-[(1S)-1-amino-2-cyclopropyloxyethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide
CID 172509196
4-(4-bromo-2,6-difluorophenyl)-3-cyclopropyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one
CID 168817649

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-cyclopropyloxy-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2,4,6-trimethylbenzenesulfinamide?
The IUPAC name of 3-[(1S)-2-cyclopropyloxy-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2,4,6-trimethylbenzenesulfinamide (CID 172509132) is 3-[(1S)-2-cyclopropyloxy-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2,4,6-trimethylbenzenesulfinamide.
What is the SMILES notation for 3-[(1S)-2-cyclopropyloxy-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2,4,6-trimethylbenzenesulfinamide?
The canonical SMILES for 3-[(1S)-2-cyclopropyloxy-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2,4,6-trimethylbenzenesulfinamide is Cc1cc(C)c(S(N)=O)c(C)c1[C@@H](COC1CC1)c1ccc2c(c1)ncn2COCC[Si](C)(C)C.
What is the InChIKey of 3-[(1S)-2-cyclopropyloxy-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2,4,6-trimethylbenzenesulfinamide?
The InChIKey is GCJJMDUDRZHXDG-SKBWGGTPSA-N. The full InChI is InChI=1S/C27H39N3O3SSi/c1-18-13-19(2)27(34(28)31)20(3)26(18)23(15-33-22-8-9-22)21-7-10-25-24(14-21)29-16-30(25)17-32-11-12-35(4,5)6/h7,10,13-14,16,22-23H,8-9,11-12,15,17,28H2,1-6H3/t23-,34?/m0/s1.
What are the key properties of 3-[(1S)-2-cyclopropyloxy-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2,4,6-trimethylbenzenesulfinamide?
3-[(1S)-2-cyclopropyloxy-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2,4,6-trimethylbenzenesulfinamide has a molecular weight of 513.78 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-cyclopropyloxy-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2,4,6-trimethylbenzenesulfinamide is sourced from PubChem (CID 172509132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).