tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethyl]-N-(2-methoxyethyl)carbamate

C35H47F2NO6SSi — CID 58378844

IUPACtert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethyl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(C(=O)OC(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C35H47F2NO6SSi/c1-34(2,3)44-33(39)38(19-20-42-7)32(23-43-46(8,9)35(4,5)6)27-12-10-11-25(21-27)24-45(40,41)29-16-13-26(14-17-29)30-18-15-28(36)22-31(30)37/h10-18,21-22,32H,19-20,23-24H2,1-9H3
InChIKeyITIDAMIVYMIZCB-UHFFFAOYSA-N
MW675.91 g/mol
LogP8.55
Rot. Bonds12

About tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethyl]-N-(2-methoxyethyl)carbamate

tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethyl]-N-(2-methoxyethyl)carbamate (PubChem CID 58378844) has the molecular formula C35H47F2NO6SSi and a molecular weight of 675.91 g/mol. Its IUPAC name is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethyl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethyl]-N-(2-methoxyethyl)carbamate
PubChem CID58378844
Molecular FormulaC35H47F2NO6SSi
Molecular Weight675.91 g/mol
Exact Mass675.29
IUPAC Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethyl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(C(=O)OC(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C35H47F2NO6SSi/c1-34(2,3)44-33(39)38(19-20-42-7)32(23-43-46(8,9)35(4,5)6)27-12-10-11-25(21-27)24-45(40,41)29-16-13-26(14-17-29)30-18-15-28(36)22-31(30)37/h10-18,21-22,32H,19-20,23-24H2,1-9H3
InChIKeyITIDAMIVYMIZCB-UHFFFAOYSA-N
XLogP8.55
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.91
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethyl]-N-(2-methoxyethyl)carbamate?
The IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethyl]-N-(2-methoxyethyl)carbamate (CID 58378844) is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethyl]-N-(2-methoxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethyl]-N-(2-methoxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethyl]-N-(2-methoxyethyl)carbamate is COCCN(C(=O)OC(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1.
What is the InChIKey of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethyl]-N-(2-methoxyethyl)carbamate?
The InChIKey is ITIDAMIVYMIZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47F2NO6SSi/c1-34(2,3)44-33(39)38(19-20-42-7)32(23-43-46(8,9)35(4,5)6)27-12-10-11-25(21-27)24-45(40,41)29-16-13-26(14-17-29)30-18-15-28(36)22-31(30)37/h10-18,21-22,32H,19-20,23-24H2,1-9H3.
What are the key properties of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethyl]-N-(2-methoxyethyl)carbamate?
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 675.91 g/mol, XLogP of 8.55, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]ethyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 58378844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).