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

C21H26ClN7O5S — CID 142579825

IUPAC2-(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
SMILESCCOC[C@H]1COc2c(ccnc2OC(C)C)-c2nnc(NS(=O)(=O)CCc3ncc(Cl)cn3)n21
InChIInChI=1S/C21H26ClN7O5S/c1-4-32-11-15-12-33-18-16(5-7-23-20(18)34-13(2)3)19-26-27-21(29(15)19)28-35(30,31)8-6-17-24-9-14(22)10-25-17/h5,7,9-10,13,15H,4,6,8,11-12H2,1-3H3,(H,27,28)/t15-/m0/s1
InChIKeyPEXUUTLBDRSMLO-HNNXBMFYSA-N
MW524.00 g/mol
LogP2.53
Rot. Bonds10

About 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

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 (PubChem CID 142579825) has the molecular formula C21H26ClN7O5S and a molecular weight of 524.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID142579825
Molecular FormulaC21H26ClN7O5S
Molecular Weight524.00 g/mol
Exact Mass523.14
IUPAC Name2-(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
SMILESCCOC[C@H]1COc2c(ccnc2OC(C)C)-c2nnc(NS(=O)(=O)CCc3ncc(Cl)cn3)n21
InChIInChI=1S/C21H26ClN7O5S/c1-4-32-11-15-12-33-18-16(5-7-23-20(18)34-13(2)3)19-26-27-21(29(15)19)28-35(30,31)8-6-17-24-9-14(22)10-25-17/h5,7,9-10,13,15H,4,6,8,11-12H2,1-3H3,(H,27,28)/t15-/m0/s1
InChIKeyPEXUUTLBDRSMLO-HNNXBMFYSA-N
XLogP2.53
TPSA143.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.00
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
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
(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)-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
7-(methoxymethyl)-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-amine
CID 142579913
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-[(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
(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
(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-[(7R)-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-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 142579850
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC[C@H]1COc2c(ccnc2OC(C)C)-c2nnc(NS(=O)(=O)CCc3ncc(Cl)cn3)n21.
What is the InChIKey of 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?
The InChIKey is PEXUUTLBDRSMLO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26ClN7O5S/c1-4-32-11-15-12-33-18-16(5-7-23-20(18)34-13(2)3)19-26-27-21(29(15)19)28-35(30,31)8-6-17-24-9-14(22)10-25-17/h5,7,9-10,13,15H,4,6,8,11-12H2,1-3H3,(H,27,28)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 524.00 g/mol, XLogP of 2.53, 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-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 is sourced from PubChem (CID 142579825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).