(S)-N-[cyclopropyl-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methyl]-2-methylpropane-2-sulfinamide

C21H35N3O2SSi — CID 171777693

IUPAC(S)-N-[cyclopropyl-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)NC(c1ccc2c(c1)ncn2COCC[Si](C)(C)C)C1CC1
InChIInChI=1S/C21H35N3O2SSi/c1-21(2,3)27(25)23-20(16-7-8-16)17-9-10-19-18(13-17)22-14-24(19)15-26-11-12-28(4,5)6/h9-10,13-14,16,20,23H,7-8,11-12,15H2,1-6H3/t20?,27-/m0/s1
InChIKeyMHQAMZLUGQLIGH-OHMHCFLMSA-N
MW421.68 g/mol
LogP4.85
Rot. Bonds9

About (S)-N-[cyclopropyl-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methyl]-2-methylpropane-2-sulfinamide

(S)-N-[cyclopropyl-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 171777693) has the molecular formula C21H35N3O2SSi and a molecular weight of 421.68 g/mol. Its IUPAC name is (S)-N-[cyclopropyl-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[cyclopropyl-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID171777693
Molecular FormulaC21H35N3O2SSi
Molecular Weight421.68 g/mol
Exact Mass421.22
IUPAC Name(S)-N-[cyclopropyl-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)NC(c1ccc2c(c1)ncn2COCC[Si](C)(C)C)C1CC1
InChIInChI=1S/C21H35N3O2SSi/c1-21(2,3)27(25)23-20(16-7-8-16)17-9-10-19-18(13-17)22-14-24(19)15-26-11-12-28(4,5)6/h9-10,13-14,16,20,23H,7-8,11-12,15H2,1-6H3/t20?,27-/m0/s1
InChIKeyMHQAMZLUGQLIGH-OHMHCFLMSA-N
XLogP4.85
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.68
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4S)-5-methoxy-2-methyl-4-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]pentane-2-sulfinamide
CID 177107936
(R)-N-[(1R)-1-[5-[(R)-[[(2R)-2-amino-4,4,4-trifluorobutyl]amino]-cyclopropylmethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide
CID 171778829
4,4,4-trifluoro-N-[1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]butanamide
CID 175873640
2-[1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]isoindole-1,3-dione
CID 175566095
2-[2-cyclopropyloxy-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]isoindole-1,3-dione
CID 175565972
3-[(1S)-2-cyclopropyloxy-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2,4,6-trimethylbenzenesulfinamide
CID 172509132
methyl 1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 140802943
N-[(S)-[5-[(R)-cyclopropyl-(1,3-dioxoisoindol-2-yl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-(2,2-dimethyloxan-4-yl)methyl]-2-methylpropane-2-sulfinamide
CID 172509239
(R)-N-[(1R)-1-[4-(difluoromethyl)-1-(2-trimethylsilylethoxymethyl)indol-6-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 156681762
2-[(5,6-dichlorobenzimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 58860919
(R)-N-[(1R,2R)-1-[5-[(R)-cyclopropyl-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide
CID 171778872
trimethyl-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]methoxy]ethyl]silane
CID 58137222

Frequently Asked Questions

What is the IUPAC name of (S)-N-[cyclopropyl-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[cyclopropyl-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methyl]-2-methylpropane-2-sulfinamide (CID 171777693) is (S)-N-[cyclopropyl-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[cyclopropyl-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[cyclopropyl-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)NC(c1ccc2c(c1)ncn2COCC[Si](C)(C)C)C1CC1.
What is the InChIKey of (S)-N-[cyclopropyl-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is MHQAMZLUGQLIGH-OHMHCFLMSA-N. The full InChI is InChI=1S/C21H35N3O2SSi/c1-21(2,3)27(25)23-20(16-7-8-16)17-9-10-19-18(13-17)22-14-24(19)15-26-11-12-28(4,5)6/h9-10,13-14,16,20,23H,7-8,11-12,15H2,1-6H3/t20?,27-/m0/s1.
What are the key properties of (S)-N-[cyclopropyl-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methyl]-2-methylpropane-2-sulfinamide?
(S)-N-[cyclopropyl-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 421.68 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[cyclopropyl-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 171777693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).