2-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(ethoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide

C20H21ClF3N7O5S — CID 142580030

IUPAC2-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(ethoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide
SMILESCCOC[C@H]1COc2c(OCC(F)(F)F)cncc2-c2nnc(NS(=O)(=O)CCc3ncc(Cl)cn3)n21
InChIInChI=1S/C20H21ClF3N7O5S/c1-2-34-9-13-10-35-17-14(7-25-8-15(17)36-11-20(22,23)24)18-28-29-19(31(13)18)30-37(32,33)4-3-16-26-5-12(21)6-27-16/h5-8,13H,2-4,9-11H2,1H3,(H,29,30)/t13-/m0/s1
InChIKeyPJGIQJRISRDPIC-ZDUSSCGKSA-N
MW563.95 g/mol
LogP2.68
Rot. Bonds10

About 2-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(ethoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide

2-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(ethoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide (PubChem CID 142580030) has the molecular formula C20H21ClF3N7O5S and a molecular weight of 563.95 g/mol. Its IUPAC name is 2-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(ethoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(ethoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide
PubChem CID142580030
Molecular FormulaC20H21ClF3N7O5S
Molecular Weight563.95 g/mol
Exact Mass563.10
IUPAC Name2-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(ethoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide
SMILESCCOC[C@H]1COc2c(OCC(F)(F)F)cncc2-c2nnc(NS(=O)(=O)CCc3ncc(Cl)cn3)n21
InChIInChI=1S/C20H21ClF3N7O5S/c1-2-34-9-13-10-35-17-14(7-25-8-15(17)36-11-20(22,23)24)18-28-29-19(31(13)18)30-37(32,33)4-3-16-26-5-12(21)6-27-16/h5-8,13H,2-4,9-11H2,1H3,(H,29,30)/t13-/m0/s1
InChIKeyPJGIQJRISRDPIC-ZDUSSCGKSA-N
XLogP2.68
TPSA143.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.95
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(ethoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide with MolForge

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Related Compounds

2-(5-chloropyrimidin-2-yl)-N-[(7R)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide
CID 155143872
2-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(ethoxymethyl)-11-propan-2-yloxy-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]ethanesulfonamide
CID 142579825
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide
CID 155143765
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7S)-11-ethoxy-7-(methoxymethyl)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide
CID 142580001
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(methoxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide
CID 142579851
2-[(6R)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]-N-[(7R)-11-ethoxy-7-(methoxymethyl)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]ethanesulfonamide
CID 142579991
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(hydroxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide
CID 142579973
(1S,2S)-N-[(5R)-8-methoxy-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propoxypropane-2-sulfonamide
CID 155143902
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7R)-11-methoxy-7-pyridin-4-yl-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide
CID 155143879
N-[(7S)-7-(methoxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 155143802
(2S,3R)-N-[(5S)-5-(methoxymethoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide
CID 155143878
N-[(5R)-5-(hydroxymethyl)-10-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 155143921

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(ethoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide?
The IUPAC name of 2-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(ethoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide (CID 142580030) is 2-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(ethoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide.
What is the SMILES notation for 2-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(ethoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide?
The canonical SMILES for 2-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(ethoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide is CCOC[C@H]1COc2c(OCC(F)(F)F)cncc2-c2nnc(NS(=O)(=O)CCc3ncc(Cl)cn3)n21.
What is the InChIKey of 2-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(ethoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide?
The InChIKey is PJGIQJRISRDPIC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21ClF3N7O5S/c1-2-34-9-13-10-35-17-14(7-25-8-15(17)36-11-20(22,23)24)18-28-29-19(31(13)18)30-37(32,33)4-3-16-26-5-12(21)6-27-16/h5-8,13H,2-4,9-11H2,1H3,(H,29,30)/t13-/m0/s1.
What are the key properties of 2-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(ethoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide?
2-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(ethoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide has a molecular weight of 563.95 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(ethoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-5-yl]ethanesulfonamide is sourced from PubChem (CID 142580030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).