NDJNUNCDJYKXSL-UHFFFAOYSA-N

C₂₂H₂₃F₂N₅O₃S₂ — CID 123892521

About NDJNUNCDJYKXSL-UHFFFAOYSA-N

NDJNUNCDJYKXSL-UHFFFAOYSA-N (PubChem CID 123892521) has the molecular formula C₂₂H₂₃F₂N₅O₃S₂ and a molecular weight of 507.59 g/mol. Its IUPAC name is 3-[[8-(2,2-difluorobut-3-enyl)-7-methylimidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

• Compound Name: NDJNUNCDJYKXSL-UHFFFAOYSA-N
• PubChem CID: 123892521
• Molecular Formula: C₂₂H₂₃F₂N₅O₃S₂
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.12
• IUPAC Name: 3-[[8-(2,2-difluorobut-3-enyl)-7-methylimidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
• SMILES: C=CC(F)(F)Cn1c(C)nc2ccc3sc(Nc4cc(S(N)(=O)=O)ccc4OC(C)C)nc3c21
• InChI: InChI=1S/C22H23F2N5O3S2/c1-5-22(23,24)11-29-13(4)26-15-7-9-18-19(20(15)29)28-21(33-18)27-16-10-14(34(25,30)31)6-8-17(16)32-12(2)3/h5-10,12H,1,11H2,2-4H3,(H,27,28)(H2,25,30,31)
• InChIKey: NDJNUNCDJYKXSL-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of NDJNUNCDJYKXSL-UHFFFAOYSA-N?

The IUPAC name of NDJNUNCDJYKXSL-UHFFFAOYSA-N (CID 123892521) is 3-[[8-(2,2-difluorobut-3-enyl)-7-methylimidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide.

What is the SMILES notation for NDJNUNCDJYKXSL-UHFFFAOYSA-N?

The canonical SMILES for NDJNUNCDJYKXSL-UHFFFAOYSA-N is C=CC(F)(F)Cn1c(C)nc2ccc3sc(Nc4cc(S(N)(=O)=O)ccc4OC(C)C)nc3c21.

What is the InChIKey of NDJNUNCDJYKXSL-UHFFFAOYSA-N?

The InChIKey is NDJNUNCDJYKXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O3S2/c1-5-22(23,24)11-29-13(4)26-15-7-9-18-19(20(15)29)28-21(33-18)27-16-10-14(34(25,30)31)6-8-17(16)32-12(2)3/h5-10,12H,1,11H2,2-4H3,(H,27,28)(H2,25,30,31).

What are the key properties of NDJNUNCDJYKXSL-UHFFFAOYSA-N?

NDJNUNCDJYKXSL-UHFFFAOYSA-N has a molecular weight of 507.59 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for NDJNUNCDJYKXSL-UHFFFAOYSA-N is sourced from PubChem (CID 123892521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123892521 — identifiers, structure, computed properties (public domain)

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