(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

C21H26ClN7O5S — CID 142579851

IUPAC(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
SMILESCOC[C@H]1COc2ncccc2-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(Cl)cn3)n21
InChIInChI=1S/C21H26ClN7O5S/c1-12(2)34-17(18-24-8-14(22)9-25-18)13(3)35(30,31)28-21-27-26-19-16-6-5-7-23-20(16)33-11-15(10-32-4)29(19)21/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,27,28)/t13-,15-,17+/m0/s1
InChIKeyUZQDIINMGROWRF-JLJPHGGASA-N
MW524.00 g/mol
LogP2.66
Rot. Bonds9

About (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

(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 (PubChem CID 142579851) has the molecular formula C21H26ClN7O5S and a molecular weight of 524.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142579851
Molecular FormulaC21H26ClN7O5S
Molecular Weight524.00 g/mol
Exact Mass523.14
IUPAC Name(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
SMILESCOC[C@H]1COc2ncccc2-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(Cl)cn3)n21
InChIInChI=1S/C21H26ClN7O5S/c1-12(2)34-17(18-24-8-14(22)9-25-18)13(3)35(30,31)28-21-27-26-19-16-6-5-7-23-20(16)33-11-15(10-32-4)29(19)21/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,27,28)/t13-,15-,17+/m0/s1
InChIKeyUZQDIINMGROWRF-JLJPHGGASA-N
XLogP2.66
TPSA143.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.00
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

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
(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
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-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 155143737
(1S,2S)-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-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 142580040
(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)-N-[(7S)-7-(methoxymethyl)-9-oxa-3,4,6,14-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 142579974
(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-[(5S)-10-fluoro-5-(methoxymethyl)-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 142579863
(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxy-N-[(5S)-5-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]propane-2-sulfonamide
CID 142579877
N-[(5R)-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide
CID 155092559
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[C@H]1COc2ncccc2-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(Cl)cn3)n21.
What is the InChIKey of (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?
The InChIKey is UZQDIINMGROWRF-JLJPHGGASA-N. The full InChI is InChI=1S/C21H26ClN7O5S/c1-12(2)34-17(18-24-8-14(22)9-25-18)13(3)35(30,31)28-21-27-26-19-16-6-5-7-23-20(16)33-11-15(10-32-4)29(19)21/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,27,28)/t13-,15-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 524.00 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142579851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).