5-cyclopropyl-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

C22H27F2N3O3S — CID 134429609

IUPAC5-cyclopropyl-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCN(C)[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1C1CC1
InChIInChI=1S/C22H27F2N3O3S/c1-27(2)17-6-3-4-7-18(17)30-19-13-16(23)20(12-15(19)14-10-11-14)31(28,29)26-22-9-5-8-21(24)25-22/h5,8-9,12-14,17-18H,3-4,6-7,10-11H2,1-2H3,(H,25,26)/t17-,18-/m0/s1
InChIKeyDEJWRQXSYQYGMC-ROUUACIJSA-N
MW451.54 g/mol
LogP4.29
Rot. Bonds7

About 5-cyclopropyl-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

5-cyclopropyl-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 134429609) has the molecular formula C22H27F2N3O3S and a molecular weight of 451.54 g/mol. Its IUPAC name is 5-cyclopropyl-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID134429609
Molecular FormulaC22H27F2N3O3S
Molecular Weight451.54 g/mol
Exact Mass451.17
IUPAC Name5-cyclopropyl-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCN(C)[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1C1CC1
InChIInChI=1S/C22H27F2N3O3S/c1-27(2)17-6-3-4-7-18(17)30-19-13-16(23)20(12-15(19)14-10-11-14)31(28,29)26-22-9-5-8-21(24)25-22/h5,8-9,12-14,17-18H,3-4,6-7,10-11H2,1-2H3,(H,25,26)/t17-,18-/m0/s1
InChIKeyDEJWRQXSYQYGMC-ROUUACIJSA-N
XLogP4.29
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
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-cyclopropyl-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 5-cyclopropyl-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 134429609) is 5-cyclopropyl-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 5-cyclopropyl-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 5-cyclopropyl-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is CN(C)[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1C1CC1.
What is the InChIKey of 5-cyclopropyl-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is DEJWRQXSYQYGMC-ROUUACIJSA-N. The full InChI is InChI=1S/C22H27F2N3O3S/c1-27(2)17-6-3-4-7-18(17)30-19-13-16(23)20(12-15(19)14-10-11-14)31(28,29)26-22-9-5-8-21(24)25-22/h5,8-9,12-14,17-18H,3-4,6-7,10-11H2,1-2H3,(H,25,26)/t17-,18-/m0/s1.
What are the key properties of 5-cyclopropyl-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
5-cyclopropyl-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 451.54 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 134429609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).