[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate

C41H41Cl2F2N3O9S — CID 90192502

IUPAC[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate
SMILESCOc1cccc(C(NS(=O)(=O)c2cccc(C(=O)O[C@@H](Cc3c(Cl)cncc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)c2)C(=O)O[C@H]2CN3CCC2CC3)c1
InChIInChI=1S/C41H41Cl2F2N3O9S/c1-53-29-6-2-4-27(16-29)38(40(50)56-37-22-48-14-12-25(37)13-15-48)47-58(51,52)30-7-3-5-28(17-30)39(49)55-35(19-31-32(42)20-46-21-33(31)43)26-10-11-34(57-41(44)45)36(18-26)54-23-24-8-9-24/h2-7,10-11,16-18,20-21,24-25,35,37-38,41,47H,8-9,12-15,19,22-23H2,1H3/t35-,37-,38?/m0/s1
InChIKeyVJRXAZAVFRTTSB-DNHBMKCVSA-N
MW860.76 g/mol
LogP7.59
Rot. Bonds17

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate (PubChem CID 90192502) has the molecular formula C41H41Cl2F2N3O9S and a molecular weight of 860.76 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate.

Molecular Properties

Compound Name[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate
PubChem CID90192502
Molecular FormulaC41H41Cl2F2N3O9S
Molecular Weight860.76 g/mol
Exact Mass859.19
IUPAC Name[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate
SMILESCOc1cccc(C(NS(=O)(=O)c2cccc(C(=O)O[C@@H](Cc3c(Cl)cncc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)c2)C(=O)O[C@H]2CN3CCC2CC3)c1
InChIInChI=1S/C41H41Cl2F2N3O9S/c1-53-29-6-2-4-27(16-29)38(40(50)56-37-22-48-14-12-25(37)13-15-48)47-58(51,52)30-7-3-5-28(17-30)39(49)55-35(19-31-32(42)20-46-21-33(31)43)26-10-11-34(57-41(44)45)36(18-26)54-23-24-8-9-24/h2-7,10-11,16-18,20-21,24-25,35,37-38,41,47H,8-9,12-15,19,22-23H2,1H3/t35-,37-,38?/m0/s1
InChIKeyVJRXAZAVFRTTSB-DNHBMKCVSA-N
XLogP7.59
TPSA142.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.76
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate with MolForge

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Related Compounds

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate hydroxide
CID 161331756
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate
CID 90192507
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoate hydroxide
CID 159967872
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate
CID 134280234
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid
CID 134280256
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-3-methoxybenzoate
CID 90192511
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate
CID 140643005
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid
CID 90186820
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate hydroxide
CID 158061920
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]amino]benzoate hydroxide
CID 158534108
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoyl]amino]propanoate
CID 90186582
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethoxy]anilino]-2-phenylacetate
CID 90192582

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate?
The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate (CID 90192502) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate.
What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate?
The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate is COc1cccc(C(NS(=O)(=O)c2cccc(C(=O)O[C@@H](Cc3c(Cl)cncc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)c2)C(=O)O[C@H]2CN3CCC2CC3)c1.
What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate?
The InChIKey is VJRXAZAVFRTTSB-DNHBMKCVSA-N. The full InChI is InChI=1S/C41H41Cl2F2N3O9S/c1-53-29-6-2-4-27(16-29)38(40(50)56-37-22-48-14-12-25(37)13-15-48)47-58(51,52)30-7-3-5-28(17-30)39(49)55-35(19-31-32(42)20-46-21-33(31)43)26-10-11-34(57-41(44)45)36(18-26)54-23-24-8-9-24/h2-7,10-11,16-18,20-21,24-25,35,37-38,41,47H,8-9,12-15,19,22-23H2,1H3/t35-,37-,38?/m0/s1.
What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate?
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate has a molecular weight of 860.76 g/mol, XLogP of 7.59, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate is sourced from PubChem (CID 90192502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).