methyl 4-[[2-[[2-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]phenyl]sulfonylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoate

C37H52F3NO7SSi2 — CID 66918500

IUPACmethyl 4-[[2-[[2-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]phenyl]sulfonylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2cc(C(F)(F)F)ccc2NS(=O)(=O)c2ccccc2C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C37H52F3NO7SSi2/c1-35(2,3)50(8,9)47-24-28(25-48-51(10,11)36(4,5)6)30-14-12-13-15-33(30)49(43,44)41-31-21-20-29(37(38,39)40)22-32(31)46-23-26-16-18-27(19-17-26)34(42)45-7/h12-22,28,41H,23-25H2,1-11H3
InChIKeyQRELPWJCWIQKKN-UHFFFAOYSA-N
MW768.06 g/mol
LogP10.00
Rot. Bonds14

About methyl 4-[[2-[[2-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]phenyl]sulfonylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoate

methyl 4-[[2-[[2-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]phenyl]sulfonylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoate (PubChem CID 66918500) has the molecular formula C37H52F3NO7SSi2 and a molecular weight of 768.06 g/mol. Its IUPAC name is methyl 4-[[2-[[2-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]phenyl]sulfonylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[2-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]phenyl]sulfonylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoate
PubChem CID66918500
Molecular FormulaC37H52F3NO7SSi2
Molecular Weight768.06 g/mol
Exact Mass767.30
IUPAC Namemethyl 4-[[2-[[2-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]phenyl]sulfonylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2cc(C(F)(F)F)ccc2NS(=O)(=O)c2ccccc2C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C37H52F3NO7SSi2/c1-35(2,3)50(8,9)47-24-28(25-48-51(10,11)36(4,5)6)30-14-12-13-15-33(30)49(43,44)41-31-21-20-29(37(38,39)40)22-32(31)46-23-26-16-18-27(19-17-26)34(42)45-7/h12-22,28,41H,23-25H2,1-11H3
InChIKeyQRELPWJCWIQKKN-UHFFFAOYSA-N
XLogP10.00
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.06
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[[2-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]phenyl]sulfonylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[4-chloro-2-[(2-propan-2-ylphenyl)sulfonylamino]phenoxy]methyl]benzoate
CID 66918306
methyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate
CID 22671955
methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoate
CID 155271841
methyl 4-bromo-3-[[2-phenyl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166018828
N-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 141001992
methyl 4-methoxy-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate
CID 3481209
methoxymethyl 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate
CID 87204690
8-[(4-methoxycarbonylphenyl)methoxy]naphthalene-1-sulfonic acid
CID 89239519
4-(methanesulfonamido)-3-phenylmethoxybenzoic acid
CID 166479657
methyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 26489724
methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 46556509
methyl 4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)anilino]methyl]benzoate
CID 22672017

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[2-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]phenyl]sulfonylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[[2-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]phenyl]sulfonylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoate (CID 66918500) is methyl 4-[[2-[[2-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]phenyl]sulfonylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[[2-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]phenyl]sulfonylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[[2-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]phenyl]sulfonylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2cc(C(F)(F)F)ccc2NS(=O)(=O)c2ccccc2C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of methyl 4-[[2-[[2-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]phenyl]sulfonylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoate?
The InChIKey is QRELPWJCWIQKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52F3NO7SSi2/c1-35(2,3)50(8,9)47-24-28(25-48-51(10,11)36(4,5)6)30-14-12-13-15-33(30)49(43,44)41-31-21-20-29(37(38,39)40)22-32(31)46-23-26-16-18-27(19-17-26)34(42)45-7/h12-22,28,41H,23-25H2,1-11H3.
What are the key properties of methyl 4-[[2-[[2-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]phenyl]sulfonylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoate?
methyl 4-[[2-[[2-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]phenyl]sulfonylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoate has a molecular weight of 768.06 g/mol, XLogP of 10.00, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[2-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]phenyl]sulfonylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoate is sourced from PubChem (CID 66918500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).