1-[[1-(2-hydroxyprop-2-enyl)pyrazol-3-yl]sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea

C₂₂H₂₄N₆O₄S — CID 155224128

About 1-[[1-(2-hydroxyprop-2-enyl)pyrazol-3-yl]sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea

1-[[1-(2-hydroxyprop-2-enyl)pyrazol-3-yl]sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea (PubChem CID 155224128) has the molecular formula C₂₂H₂₄N₆O₄S and a molecular weight of 468.54 g/mol. Its IUPAC name is 1-[[1-(2-hydroxyprop-2-enyl)pyrazol-3-yl]sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea.

Molecular Properties

• Compound Name: 1-[[1-(2-hydroxyprop-2-enyl)pyrazol-3-yl]sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
• PubChem CID: 155224128
• Molecular Formula: C₂₂H₂₄N₆O₄S
• Molecular Weight: 468.54 g/mol
• Exact Mass: 468.16
• IUPAC Name: 1-[[1-(2-hydroxyprop-2-enyl)pyrazol-3-yl]sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
• SMILES: [H]N=S(=O)(NC(=O)Nc1c(-c2ccnc(OC)c2)ccc2c1CCC2)c1ccn(CC(=C)O)n1
• InChI: InChI=1S/C22H24N6O4S/c1-14(29)13-28-11-9-20(26-28)33(23,31)27-22(30)25-21-17-5-3-4-15(17)6-7-18(21)16-8-10-24-19(12-16)32-2/h6-12,29H,1,3-5,13H2,2H3,(H3,23,25,27,30,31)
• InChIKey: VIXIZNNSAONPIA-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 142.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.54
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-hydroxyprop-2-enyl)pyrazol-3-yl]sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?

The IUPAC name of 1-[[1-(2-hydroxyprop-2-enyl)pyrazol-3-yl]sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea (CID 155224128) is 1-[[1-(2-hydroxyprop-2-enyl)pyrazol-3-yl]sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea.

What is the SMILES notation for 1-[[1-(2-hydroxyprop-2-enyl)pyrazol-3-yl]sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?

The canonical SMILES for 1-[[1-(2-hydroxyprop-2-enyl)pyrazol-3-yl]sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea is [H]N=S(=O)(NC(=O)Nc1c(-c2ccnc(OC)c2)ccc2c1CCC2)c1ccn(CC(=C)O)n1.

What is the InChIKey of 1-[[1-(2-hydroxyprop-2-enyl)pyrazol-3-yl]sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?

The InChIKey is VIXIZNNSAONPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-14(29)13-28-11-9-20(26-28)33(23,31)27-22(30)25-21-17-5-3-4-15(17)6-7-18(21)16-8-10-24-19(12-16)32-2/h6-12,29H,1,3-5,13H2,2H3,(H3,23,25,27,30,31).

What are the key properties of 1-[[1-(2-hydroxyprop-2-enyl)pyrazol-3-yl]sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?

1-[[1-(2-hydroxyprop-2-enyl)pyrazol-3-yl]sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea has a molecular weight of 468.54 g/mol, XLogP of 3.66, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(2-hydroxyprop-2-enyl)pyrazol-3-yl]sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea is sourced from PubChem (CID 155224128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155224128 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.