tert-butyl-[[(6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(chloromethyl)-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methoxy]-dimethylsilane

C25H45ClN2O7SSi2 — CID 135069396

IUPACtert-butyl-[[(6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(chloromethyl)-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCC1(CO[Si](C)(C)C(C)(C)C)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H](CCl)O1
InChIInChI=1S/C25H45ClN2O7SSi2/c1-23(2,3)37(7,8)33-18-25(19-34-38(9,10)24(4,5)6)17-27(16-21(15-26)35-25)36(31,32)22-13-11-20(12-14-22)28(29)30/h11-14,21H,15-19H2,1-10H3/t21-/m1/s1
InChIKeyFIRATGDUQGICRJ-OAQYLSRUSA-N
MW609.33 g/mol
LogP6.01
Rot. Bonds10

About tert-butyl-[[(6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(chloromethyl)-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methoxy]-dimethylsilane

tert-butyl-[[(6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(chloromethyl)-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methoxy]-dimethylsilane (PubChem CID 135069396) has the molecular formula C25H45ClN2O7SSi2 and a molecular weight of 609.33 g/mol. Its IUPAC name is tert-butyl-[[(6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(chloromethyl)-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(chloromethyl)-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methoxy]-dimethylsilane
PubChem CID135069396
Molecular FormulaC25H45ClN2O7SSi2
Molecular Weight609.33 g/mol
Exact Mass608.22
IUPAC Nametert-butyl-[[(6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(chloromethyl)-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCC1(CO[Si](C)(C)C(C)(C)C)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H](CCl)O1
InChIInChI=1S/C25H45ClN2O7SSi2/c1-23(2,3)37(7,8)33-18-25(19-34-38(9,10)24(4,5)6)17-27(16-21(15-26)35-25)36(31,32)22-13-11-20(12-14-22)28(29)30/h11-14,21H,15-19H2,1-10H3/t21-/m1/s1
InChIKeyFIRATGDUQGICRJ-OAQYLSRUSA-N
XLogP6.01
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.33
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.6]dodecane
CID 139247626
methyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate
CID 102155324
tert-butyl-dimethyl-[2-[1-(4-nitrophenyl)piperidin-4-yl]ethoxy]silane
CID 176705511
6-(chloromethyl)-4-(3-chlorophenyl)sulfonyl-2,2-dimethylmorpholine
CID 114781786
3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120779851
tert-butyl-dimethyl-[2-methyl-2-(4-nitrophenyl)propoxy]silane
CID 58994475
4-tert-butylsulfonyl-6-(chloromethyl)-2,2-dimethylmorpholine
CID 114781769
tert-butyl (3R,4S,5R)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)piperidine-4-carboxylate
CID 134954132
(1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine
CID 99779560
4-(4-tert-butylphenyl)-2,2-diethyl-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 156698192
9-(methylsulfanylmethoxymethyl)-1,4,7-tris[(4-nitrophenyl)sulfonyl]-1,4,7-triazecane
CID 102398687
1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(chloromethyl)-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(chloromethyl)-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methoxy]-dimethylsilane (CID 135069396) is tert-butyl-[[(6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(chloromethyl)-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(chloromethyl)-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(chloromethyl)-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OCC1(CO[Si](C)(C)C(C)(C)C)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H](CCl)O1.
What is the InChIKey of tert-butyl-[[(6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(chloromethyl)-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methoxy]-dimethylsilane?
The InChIKey is FIRATGDUQGICRJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H45ClN2O7SSi2/c1-23(2,3)37(7,8)33-18-25(19-34-38(9,10)24(4,5)6)17-27(16-21(15-26)35-25)36(31,32)22-13-11-20(12-14-22)28(29)30/h11-14,21H,15-19H2,1-10H3/t21-/m1/s1.
What are the key properties of tert-butyl-[[(6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(chloromethyl)-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methoxy]-dimethylsilane?
tert-butyl-[[(6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(chloromethyl)-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methoxy]-dimethylsilane has a molecular weight of 609.33 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(chloromethyl)-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 135069396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).