(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

C21H27N7O5S — CID 142580040

About (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

(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 (PubChem CID 142580040) has the molecular formula C21H27N7O5S and a molecular weight of 489.56 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 142580040
• Molecular Formula: C21H27N7O5S
• Molecular Weight: 489.56 g/mol
• Exact Mass: 489.18
• IUPAC Name: (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
• SMILES: Cc1cnc([C@H](OC(C)C)[C@H](C)S(=O)(=O)Nc2nnc3n2[C@@H](CO)COc2ncccc2-3)nc1
• InChI: InChI=1S/C21H27N7O5S/c1-12(2)33-17(18-23-8-13(3)9-24-18)14(4)34(30,31)27-21-26-25-19-16-6-5-7-22-20(16)32-11-15(10-29)28(19)21/h5-9,12,14-15,17,29H,10-11H2,1-4H3,(H,26,27)/t14-,15-,17+/m0/s1
• InChIKey: DUKMEVLFBNFJNR-YQQAZPJKSA-N
• XLogP: 1.66
• TPSA: 154.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.56
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cnc([C@H](OC(C)C)[C@H](C)S(=O)(=O)Nc2nnc3n2[C@@H](CO)COc2ncccc2-3)nc1.

What is the InChIKey of (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?

The InChIKey is DUKMEVLFBNFJNR-YQQAZPJKSA-N. The full InChI is InChI=1S/C21H27N7O5S/c1-12(2)33-17(18-23-8-13(3)9-24-18)14(4)34(30,31)27-21-26-25-19-16-6-5-7-22-20(16)32-11-15(10-29)28(19)21/h5-9,12,14-15,17,29H,10-11H2,1-4H3,(H,26,27)/t14-,15-,17+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 489.56 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 142580040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).