N-[[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide

C22H39NO6SSi — CID 24894727

IUPACN-[[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCO)C[C@H]2OC(C)(C)O[C@H]2CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C22H39NO6SSi/c1-17-9-11-18(12-10-17)30(25,26)23(13-14-24)15-19-20(29-22(5,6)28-19)16-27-31(7,8)21(2,3)4/h9-12,19-20,24H,13-16H2,1-8H3/t19-,20+/m1/s1
InChIKeyMIFBKKAYVSMODI-UXHICEINSA-N
MW473.71 g/mol
LogP3.52
Rot. Bonds9

About N-[[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide

N-[[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide (PubChem CID 24894727) has the molecular formula C22H39NO6SSi and a molecular weight of 473.71 g/mol. Its IUPAC name is N-[[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
PubChem CID24894727
Molecular FormulaC22H39NO6SSi
Molecular Weight473.71 g/mol
Exact Mass473.23
IUPAC NameN-[[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCO)C[C@H]2OC(C)(C)O[C@H]2CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C22H39NO6SSi/c1-17-9-11-18(12-10-17)30(25,26)23(13-14-24)15-19-20(29-22(5,6)28-19)16-27-31(7,8)21(2,3)4/h9-12,19-20,24H,13-16H2,1-8H3/t19-,20+/m1/s1
InChIKeyMIFBKKAYVSMODI-UXHICEINSA-N
XLogP3.52
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.71
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 138967635
N-benzyl-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylbenzenesulfonamide
CID 53306514
N-(2-hydroxyethyl)-4-methyl-N-[(2-methyloxiran-2-yl)methyl]benzenesulfonamide
CID 135262751
[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 59051238
[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate
CID 11115356
N-ethyl-N-[2-[2-[2-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethoxy]ethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 100986628
N-(3-hydroxypropyl)-N-[3-[3-hydroxypropyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 14386909
tert-butyl-dimethyl-[[(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methoxy]silane
CID 10450874
tert-butyl-dimethyl-[[1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methoxy]silane
CID 11269094
N-[(E)-3-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]prop-2-enyl]-4-methyl-N-(4-trimethylsilylbut-3-ynyl)benzenesulfonamide
CID 101022132

Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide (CID 24894727) is N-[[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCO)C[C@H]2OC(C)(C)O[C@H]2CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of N-[[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide?
The InChIKey is MIFBKKAYVSMODI-UXHICEINSA-N. The full InChI is InChI=1S/C22H39NO6SSi/c1-17-9-11-18(12-10-17)30(25,26)23(13-14-24)15-19-20(29-22(5,6)28-19)16-27-31(7,8)21(2,3)4/h9-12,19-20,24H,13-16H2,1-8H3/t19-,20+/m1/s1.
What are the key properties of N-[[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide?
N-[[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide has a molecular weight of 473.71 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 24894727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).