(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

C25H26ClN7O4S — CID 142579877

About (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

(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 (PubChem CID 142579877) has the molecular formula C25H26ClN7O4S and a molecular weight of 556.05 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 142579877
• Molecular Formula: C25H26ClN7O4S
• Molecular Weight: 556.05 g/mol
• Exact Mass: 555.15
• IUPAC Name: (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
• SMILES: CC(C)O[C@@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc2n1[C@@H](c1cccnc1)COc1ccccc1-2
• InChI: InChI=1S/C25H26ClN7O4S/c1-15(2)37-22(23-28-12-18(26)13-29-23)16(3)38(34,35)32-25-31-30-24-19-8-4-5-9-21(19)36-14-20(33(24)25)17-7-6-10-27-11-17/h4-13,15-16,20,22H,14H2,1-3H3,(H,31,32)/t16-,20+,22+/m0/s1
• InChIKey: CYCLKOQUAOWYQR-SAWYMBPVSA-N
• XLogP: 4.06
• TPSA: 134.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.05
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)O[C@@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc2n1[C@@H](c1cccnc1)COc1ccccc1-2.

What is the InChIKey of (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?

The InChIKey is CYCLKOQUAOWYQR-SAWYMBPVSA-N. The full InChI is InChI=1S/C25H26ClN7O4S/c1-15(2)37-22(23-28-12-18(26)13-29-23)16(3)38(34,35)32-25-31-30-24-19-8-4-5-9-21(19)36-14-20(33(24)25)17-7-6-10-27-11-17/h4-13,15-16,20,22H,14H2,1-3H3,(H,31,32)/t16-,20+,22+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 556.05 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 142579877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).