5-chloro-4-[(5R,9S)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-N-(6-fluoro-2-pyridinyl)-2-methylbenzenesulfonamide

C22H28ClFN4O2S — CID 177005912

IUPAC5-chloro-4-[(5R,9S)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-N-(6-fluoro-2-pyridinyl)-2-methylbenzenesulfonamide
SMILESCc1cc(N2CC[C@]3(CCC[C@@H]3N(C)C)C2)c(Cl)cc1S(=O)(=O)Nc1cccc(F)n1
InChIInChI=1S/C22H28ClFN4O2S/c1-15-12-17(28-11-10-22(14-28)9-5-6-19(22)27(2)3)16(23)13-18(15)31(29,30)26-21-8-4-7-20(24)25-21/h4,7-8,12-13,19H,5-6,9-11,14H2,1-3H3,(H,25,26)/t19-,22+/m0/s1
InChIKeyZOCNAHMIKLFQRO-SIKLNZKXSA-N
MW467.01 g/mol
LogP4.29
Rot. Bonds5

About 5-chloro-4-[(5R,9S)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-N-(6-fluoro-2-pyridinyl)-2-methylbenzenesulfonamide

5-chloro-4-[(5R,9S)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-N-(6-fluoro-2-pyridinyl)-2-methylbenzenesulfonamide (PubChem CID 177005912) has the molecular formula C22H28ClFN4O2S and a molecular weight of 467.01 g/mol. Its IUPAC name is 5-chloro-4-[(5R,9S)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-N-(6-fluoro-2-pyridinyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[(5R,9S)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-N-(6-fluoro-2-pyridinyl)-2-methylbenzenesulfonamide
PubChem CID177005912
Molecular FormulaC22H28ClFN4O2S
Molecular Weight467.01 g/mol
Exact Mass466.16
IUPAC Name5-chloro-4-[(5R,9S)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-N-(6-fluoro-2-pyridinyl)-2-methylbenzenesulfonamide
SMILESCc1cc(N2CC[C@]3(CCC[C@@H]3N(C)C)C2)c(Cl)cc1S(=O)(=O)Nc1cccc(F)n1
InChIInChI=1S/C22H28ClFN4O2S/c1-15-12-17(28-11-10-22(14-28)9-5-6-19(22)27(2)3)16(23)13-18(15)31(29,30)26-21-8-4-7-20(24)25-21/h4,7-8,12-13,19H,5-6,9-11,14H2,1-3H3,(H,25,26)/t19-,22+/m0/s1
InChIKeyZOCNAHMIKLFQRO-SIKLNZKXSA-N
XLogP4.29
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(5R,9S)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-N-(6-fluoro-2-pyridinyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[(5R,9S)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-N-(6-fluoro-2-pyridinyl)-2-methylbenzenesulfonamide (CID 177005912) is 5-chloro-4-[(5R,9S)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-N-(6-fluoro-2-pyridinyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[(5R,9S)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-N-(6-fluoro-2-pyridinyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[(5R,9S)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-N-(6-fluoro-2-pyridinyl)-2-methylbenzenesulfonamide is Cc1cc(N2CC[C@]3(CCC[C@@H]3N(C)C)C2)c(Cl)cc1S(=O)(=O)Nc1cccc(F)n1.
What is the InChIKey of 5-chloro-4-[(5R,9S)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-N-(6-fluoro-2-pyridinyl)-2-methylbenzenesulfonamide?
The InChIKey is ZOCNAHMIKLFQRO-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H28ClFN4O2S/c1-15-12-17(28-11-10-22(14-28)9-5-6-19(22)27(2)3)16(23)13-18(15)31(29,30)26-21-8-4-7-20(24)25-21/h4,7-8,12-13,19H,5-6,9-11,14H2,1-3H3,(H,25,26)/t19-,22+/m0/s1.
What are the key properties of 5-chloro-4-[(5R,9S)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-N-(6-fluoro-2-pyridinyl)-2-methylbenzenesulfonamide?
5-chloro-4-[(5R,9S)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-N-(6-fluoro-2-pyridinyl)-2-methylbenzenesulfonamide has a molecular weight of 467.01 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(5R,9S)-9-(dimethylamino)-2-azaspiro[4.4]nonan-2-yl]-N-(6-fluoro-2-pyridinyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 177005912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).