(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

C24H32N6O6S — CID 155143902

About (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

(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 (PubChem CID 155143902) has the molecular formula C24H32N6O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 155143902
• Molecular Formula: C24H32N6O6S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.21
• IUPAC Name: (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
• SMILES: CCCO[C@@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)Nc1nnc2n1[C@H](COC)COc1c(OC)cccc1-2
• InChI: InChI=1S/C24H32N6O6S/c1-6-10-35-20(22-25-11-15(2)12-26-22)16(3)37(31,32)29-24-28-27-23-18-8-7-9-19(34-5)21(18)36-14-17(13-33-4)30(23)24/h7-9,11-12,16-17,20H,6,10,13-14H2,1-5H3,(H,28,29)/t16-,17+,20+/m0/s1
• InChIKey: LBWQKGPOYNEXRC-SQGPQFPESA-N
• XLogP: 2.93
• TPSA: 139.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCO[C@@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)Nc1nnc2n1[C@H](COC)COc1c(OC)cccc1-2.

What is the InChIKey of (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?

The InChIKey is LBWQKGPOYNEXRC-SQGPQFPESA-N. The full InChI is InChI=1S/C24H32N6O6S/c1-6-10-35-20(22-25-11-15(2)12-26-22)16(3)37(31,32)29-24-28-27-23-18-8-7-9-19(34-5)21(18)36-14-17(13-33-4)30(23)24/h7-9,11-12,16-17,20H,6,10,13-14H2,1-5H3,(H,28,29)/t16-,17+,20+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 532.62 g/mol, XLogP of 2.93, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 155143902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).