3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-methoxyazetidin-1-yl]benzenesulfonamide

C21H23Cl2F3N4O3S — CID 178026406

About 3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-methoxyazetidin-1-yl]benzenesulfonamide

3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-methoxyazetidin-1-yl]benzenesulfonamide (PubChem CID 178026406) has the molecular formula C21H23Cl2F3N4O3S and a molecular weight of 539.41 g/mol. Its IUPAC name is 3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-methoxyazetidin-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-methoxyazetidin-1-yl]benzenesulfonamide
• PubChem CID: 178026406
• Molecular Formula: C21H23Cl2F3N4O3S
• Molecular Weight: 539.41 g/mol
• Exact Mass: 538.08
• IUPAC Name: 3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-methoxyazetidin-1-yl]benzenesulfonamide
• SMILES: COC1(CCN2CC[C@H](F)C2)CN(c2cc(Cl)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c2Cl)C1
• InChI: InChI=1S/C21H23Cl2F3N4O3S/c1-33-21(6-8-29-7-5-13(24)10-29)11-30(12-21)15-9-14(22)20(19(26)18(15)23)34(31,32)28-17-4-2-3-16(25)27-17/h2-4,9,13H,5-8,10-12H2,1H3,(H,27,28)/t13-/m0/s1
• InChIKey: IBGOZBAXXPSYEZ-ZDUSSCGKSA-N
• XLogP: 4.11
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.41
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-methoxyazetidin-1-yl]benzenesulfonamide?

The IUPAC name of 3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-methoxyazetidin-1-yl]benzenesulfonamide (CID 178026406) is 3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-methoxyazetidin-1-yl]benzenesulfonamide.

What is the SMILES notation for 3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-methoxyazetidin-1-yl]benzenesulfonamide?

The canonical SMILES for 3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-methoxyazetidin-1-yl]benzenesulfonamide is COC1(CCN2CC[C@H](F)C2)CN(c2cc(Cl)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c2Cl)C1.

What is the InChIKey of 3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-methoxyazetidin-1-yl]benzenesulfonamide?

The InChIKey is IBGOZBAXXPSYEZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23Cl2F3N4O3S/c1-33-21(6-8-29-7-5-13(24)10-29)11-30(12-21)15-9-14(22)20(19(26)18(15)23)34(31,32)28-17-4-2-3-16(25)27-17/h2-4,9,13H,5-8,10-12H2,1H3,(H,27,28)/t13-/m0/s1.

What are the key properties of 3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-methoxyazetidin-1-yl]benzenesulfonamide?

3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-methoxyazetidin-1-yl]benzenesulfonamide has a molecular weight of 539.41 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-methoxyazetidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 178026406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).