3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R,4S)-3-(3-methoxyazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide

C22H24ClF3N4O3S — CID 177005535

IUPAC3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R,4S)-3-(3-methoxyazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide
SMILESCOC1CN([C@@H]2CC[C@@]23CCN(c2cc(F)c(S(=O)(=O)Nc4cccc(F)n4)c(F)c2Cl)C3)C1
InChIInChI=1S/C22H24ClF3N4O3S/c1-33-13-10-30(11-13)16-5-6-22(16)7-8-29(12-22)15-9-14(24)21(20(26)19(15)23)34(31,32)28-18-4-2-3-17(25)27-18/h2-4,9,13,16H,5-8,10-12H2,1H3,(H,27,28)/t16-,22+/m1/s1
InChIKeyXLXYGJQNWCDOGK-ZHRRBRCNSA-N
MW516.97 g/mol
LogP3.64
Rot. Bonds6

About 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R,4S)-3-(3-methoxyazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide

3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R,4S)-3-(3-methoxyazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide (PubChem CID 177005535) has the molecular formula C22H24ClF3N4O3S and a molecular weight of 516.97 g/mol. Its IUPAC name is 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R,4S)-3-(3-methoxyazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R,4S)-3-(3-methoxyazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide
PubChem CID177005535
Molecular FormulaC22H24ClF3N4O3S
Molecular Weight516.97 g/mol
Exact Mass516.12
IUPAC Name3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R,4S)-3-(3-methoxyazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide
SMILESCOC1CN([C@@H]2CC[C@@]23CCN(c2cc(F)c(S(=O)(=O)Nc4cccc(F)n4)c(F)c2Cl)C3)C1
InChIInChI=1S/C22H24ClF3N4O3S/c1-33-13-10-30(11-13)16-5-6-22(16)7-8-29(12-22)15-9-14(24)21(20(26)19(15)23)34(31,32)28-18-4-2-3-17(25)27-18/h2-4,9,13,16H,5-8,10-12H2,1H3,(H,27,28)/t16-,22+/m1/s1
InChIKeyXLXYGJQNWCDOGK-ZHRRBRCNSA-N
XLogP3.64
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.97
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R,4S)-3-(3-methoxyazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R,4S)-3-(3-methoxyazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide (CID 177005535) is 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R,4S)-3-(3-methoxyazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R,4S)-3-(3-methoxyazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R,4S)-3-(3-methoxyazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide is COC1CN([C@@H]2CC[C@@]23CCN(c2cc(F)c(S(=O)(=O)Nc4cccc(F)n4)c(F)c2Cl)C3)C1.
What is the InChIKey of 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R,4S)-3-(3-methoxyazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide?
The InChIKey is XLXYGJQNWCDOGK-ZHRRBRCNSA-N. The full InChI is InChI=1S/C22H24ClF3N4O3S/c1-33-13-10-30(11-13)16-5-6-22(16)7-8-29(12-22)15-9-14(24)21(20(26)19(15)23)34(31,32)28-18-4-2-3-17(25)27-18/h2-4,9,13,16H,5-8,10-12H2,1H3,(H,27,28)/t16-,22+/m1/s1.
What are the key properties of 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R,4S)-3-(3-methoxyazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide?
3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R,4S)-3-(3-methoxyazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide has a molecular weight of 516.97 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R,4S)-3-(3-methoxyazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide is sourced from PubChem (CID 177005535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).