N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-2,3-dimethoxybenzenesulfonamide;7-(trifluoromethyl)quinoline-5-sulfonic acid

C28H36F3N3O8S2 — CID 161282850

IUPACN-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-2,3-dimethoxybenzenesulfonamide;7-(trifluoromethyl)quinoline-5-sulfonic acid
SMILESCOc1cccc(S(=O)(=O)NC[C@H](O)CN2[C@H](C)CCC[C@@H]2C)c1OC.O=S(=O)(O)c1cc(C(F)(F)F)cc2ncccc12
InChIInChI=1S/C18H30N2O5S.C10H6F3NO3S/c1-13-7-5-8-14(2)20(13)12-15(21)11-19-26(22,23)17-10-6-9-16(24-3)18(17)25-4;11-10(12,13)6-4-8-7(2-1-3-14-8)9(5-6)18(15,16)17/h6,9-10,13-15,19,21H,5,7-8,11-12H2,1-4H3;1-5H,(H,15,16,17)/t13-,14+,15-;/m0./s1
InChIKeyVFHYCJHNZWZHFC-HWKASLJMSA-N
MW663.74 g/mol
LogP4.11
Rot. Bonds9

About N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-2,3-dimethoxybenzenesulfonamide;7-(trifluoromethyl)quinoline-5-sulfonic acid

N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-2,3-dimethoxybenzenesulfonamide;7-(trifluoromethyl)quinoline-5-sulfonic acid (PubChem CID 161282850) has the molecular formula C28H36F3N3O8S2 and a molecular weight of 663.74 g/mol. Its IUPAC name is N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-2,3-dimethoxybenzenesulfonamide;7-(trifluoromethyl)quinoline-5-sulfonic acid.

Molecular Properties

Compound NameN-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-2,3-dimethoxybenzenesulfonamide;7-(trifluoromethyl)quinoline-5-sulfonic acid
PubChem CID161282850
Molecular FormulaC28H36F3N3O8S2
Molecular Weight663.74 g/mol
Exact Mass663.19
IUPAC NameN-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-2,3-dimethoxybenzenesulfonamide;7-(trifluoromethyl)quinoline-5-sulfonic acid
SMILESCOc1cccc(S(=O)(=O)NC[C@H](O)CN2[C@H](C)CCC[C@@H]2C)c1OC.O=S(=O)(O)c1cc(C(F)(F)F)cc2ncccc12
InChIInChI=1S/C18H30N2O5S.C10H6F3NO3S/c1-13-7-5-8-14(2)20(13)12-15(21)11-19-26(22,23)17-10-6-9-16(24-3)18(17)25-4;11-10(12,13)6-4-8-7(2-1-3-14-8)9(5-6)18(15,16)17/h6,9-10,13-15,19,21H,5,7-8,11-12H2,1-4H3;1-5H,(H,15,16,17)/t13-,14+,15-;/m0./s1
InChIKeyVFHYCJHNZWZHFC-HWKASLJMSA-N
XLogP4.11
TPSA155.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.74
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-2,3-dimethoxybenzenesulfonamide;7-(trifluoromethyl)quinoline-5-sulfonic acid?
The IUPAC name of N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-2,3-dimethoxybenzenesulfonamide;7-(trifluoromethyl)quinoline-5-sulfonic acid (CID 161282850) is N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-2,3-dimethoxybenzenesulfonamide;7-(trifluoromethyl)quinoline-5-sulfonic acid.
What is the SMILES notation for N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-2,3-dimethoxybenzenesulfonamide;7-(trifluoromethyl)quinoline-5-sulfonic acid?
The canonical SMILES for N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-2,3-dimethoxybenzenesulfonamide;7-(trifluoromethyl)quinoline-5-sulfonic acid is COc1cccc(S(=O)(=O)NC[C@H](O)CN2[C@H](C)CCC[C@@H]2C)c1OC.O=S(=O)(O)c1cc(C(F)(F)F)cc2ncccc12.
What is the InChIKey of N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-2,3-dimethoxybenzenesulfonamide;7-(trifluoromethyl)quinoline-5-sulfonic acid?
The InChIKey is VFHYCJHNZWZHFC-HWKASLJMSA-N. The full InChI is InChI=1S/C18H30N2O5S.C10H6F3NO3S/c1-13-7-5-8-14(2)20(13)12-15(21)11-19-26(22,23)17-10-6-9-16(24-3)18(17)25-4;11-10(12,13)6-4-8-7(2-1-3-14-8)9(5-6)18(15,16)17/h6,9-10,13-15,19,21H,5,7-8,11-12H2,1-4H3;1-5H,(H,15,16,17)/t13-,14+,15-;/m0./s1.
What are the key properties of N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-2,3-dimethoxybenzenesulfonamide;7-(trifluoromethyl)quinoline-5-sulfonic acid?
N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-2,3-dimethoxybenzenesulfonamide;7-(trifluoromethyl)quinoline-5-sulfonic acid has a molecular weight of 663.74 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-2,3-dimethoxybenzenesulfonamide;7-(trifluoromethyl)quinoline-5-sulfonic acid is sourced from PubChem (CID 161282850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).