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

C20H22ClF3N4O2S — CID 177005875

IUPAC3-chloro-4-[(3S,4R)-3-(dimethylamino)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCN(C)[C@H]1CC[C@]12CCN(c1cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c1Cl)C2
InChIInChI=1S/C20H22ClF3N4O2S/c1-27(2)14-6-7-20(14)8-9-28(11-20)13-10-12(22)19(18(24)17(13)21)31(29,30)26-16-5-3-4-15(23)25-16/h3-5,10,14H,6-9,11H2,1-2H3,(H,25,26)/t14-,20+/m0/s1
InChIKeyJNBLVNUUNKIEEH-VBKZILBWSA-N
MW474.94 g/mol
LogP3.87
Rot. Bonds5

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

3-chloro-4-[(3S,4R)-3-(dimethylamino)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 177005875) has the molecular formula C20H22ClF3N4O2S and a molecular weight of 474.94 g/mol. Its IUPAC name is 3-chloro-4-[(3S,4R)-3-(dimethylamino)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[(3S,4R)-3-(dimethylamino)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID177005875
Molecular FormulaC20H22ClF3N4O2S
Molecular Weight474.94 g/mol
Exact Mass474.11
IUPAC Name3-chloro-4-[(3S,4R)-3-(dimethylamino)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCN(C)[C@H]1CC[C@]12CCN(c1cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c1Cl)C2
InChIInChI=1S/C20H22ClF3N4O2S/c1-27(2)14-6-7-20(14)8-9-28(11-20)13-10-12(22)19(18(24)17(13)21)31(29,30)26-16-5-3-4-15(23)25-16/h3-5,10,14H,6-9,11H2,1-2H3,(H,25,26)/t14-,20+/m0/s1
InChIKeyJNBLVNUUNKIEEH-VBKZILBWSA-N
XLogP3.87
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.94
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-4-[(3S,4R)-3-(dimethylamino)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-[(3S,4R)-3-(dimethylamino)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 177005875) is 3-chloro-4-[(3S,4R)-3-(dimethylamino)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[(3S,4R)-3-(dimethylamino)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[(3S,4R)-3-(dimethylamino)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is CN(C)[C@H]1CC[C@]12CCN(c1cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c1Cl)C2.
What is the InChIKey of 3-chloro-4-[(3S,4R)-3-(dimethylamino)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is JNBLVNUUNKIEEH-VBKZILBWSA-N. The full InChI is InChI=1S/C20H22ClF3N4O2S/c1-27(2)14-6-7-20(14)8-9-28(11-20)13-10-12(22)19(18(24)17(13)21)31(29,30)26-16-5-3-4-15(23)25-16/h3-5,10,14H,6-9,11H2,1-2H3,(H,25,26)/t14-,20+/m0/s1.
What are the key properties of 3-chloro-4-[(3S,4R)-3-(dimethylamino)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
3-chloro-4-[(3S,4R)-3-(dimethylamino)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 474.94 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3S,4R)-3-(dimethylamino)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 177005875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).