3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(2S)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide

C23H26Cl2F2N4O2S — CID 177006235

About 3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(2S)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide

3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(2S)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide (PubChem CID 177006235) has the molecular formula C23H26Cl2F2N4O2S and a molecular weight of 531.46 g/mol. Its IUPAC name is 3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(2S)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(2S)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide
• PubChem CID: 177006235
• Molecular Formula: C23H26Cl2F2N4O2S
• Molecular Weight: 531.46 g/mol
• Exact Mass: 530.11
• IUPAC Name: 3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(2S)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide
• SMILES: C[C@H]1CCCN1[C@H]1CC[C@@]12CCN(c1cc(Cl)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c1Cl)C2
• InChI: InChI=1S/C23H26Cl2F2N4O2S/c1-14-4-3-10-31(14)17-7-8-23(17)9-11-30(13-23)16-12-15(24)22(21(27)20(16)25)34(32,33)29-19-6-2-5-18(26)28-19/h2,5-6,12,14,17H,3-4,7-11,13H2,1H3,(H,28,29)/t14-,17-,23-/m0/s1
• InChIKey: TUWPSPKYFLXIHE-GJYADEQXSA-N
• XLogP: 5.31
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(3S,4S)-3-[(2S)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide?

The IUPAC name of 3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(2S)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide (CID 177006235) is 3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(2S)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide.

What is the SMILES notation for 3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(2S)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide?

The canonical SMILES for 3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(2S)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide is C[C@H]1CCCN1[C@H]1CC[C@@]12CCN(c1cc(Cl)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c1Cl)C2.

What is the InChIKey of 3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(2S)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide?

The InChIKey is TUWPSPKYFLXIHE-GJYADEQXSA-N. The full InChI is InChI=1S/C23H26Cl2F2N4O2S/c1-14-4-3-10-31(14)17-7-8-23(17)9-11-30(13-23)16-12-15(24)22(21(27)20(16)25)34(32,33)29-19-6-2-5-18(26)28-19/h2,5-6,12,14,17H,3-4,7-11,13H2,1H3,(H,28,29)/t14-,17-,23-/m0/s1.

What are the key properties of 3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(2S)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide?

3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(2S)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide has a molecular weight of 531.46 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(2S)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide is sourced from PubChem (CID 177006235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).