[(1S,2S)-2-azanidylcyclohexyl]-(3,4-dimethoxyphenyl)sulfonylazanide;carbanide;ruthenium(4+);trifluoromethanesulfonate

C16H23F3N2O7RuS2 — CID 134958398

IUPAC[(1S,2S)-2-azanidylcyclohexyl]-(3,4-dimethoxyphenyl)sulfonylazanide;carbanide;ruthenium(4+);trifluoromethanesulfonate
SMILESCOc1ccc(S(=O)(=O)[N-][C@H]2CCCC[C@@H]2[NH-])cc1OC.O=S(=O)([O-])C(F)(F)F.[CH3-].[Ru+4]
InChIInChI=1S/C14H20N2O4S.CHF3O3S.CH3.Ru/c1-19-13-8-7-10(9-14(13)20-2)21(17,18)16-12-6-4-3-5-11(12)15;2-1(3,4)8(5,6)7;;/h7-9,11-12,15H,3-6H2,1-2H3;(H,5,6,7);1H3;/q-2;;-1;+4/p-1/t11-,12-;;;/m0.../s1
InChIKeyJSLKXWAGENRLDI-PIHNBUEUSA-M
MW577.57 g/mol
LogP3.63
Rot. Bonds5

About [(1S,2S)-2-azanidylcyclohexyl]-(3,4-dimethoxyphenyl)sulfonylazanide;carbanide;ruthenium(4+);trifluoromethanesulfonate

[(1S,2S)-2-azanidylcyclohexyl]-(3,4-dimethoxyphenyl)sulfonylazanide;carbanide;ruthenium(4+);trifluoromethanesulfonate (PubChem CID 134958398) has the molecular formula C16H23F3N2O7RuS2 and a molecular weight of 577.57 g/mol. Its IUPAC name is [(1S,2S)-2-azanidylcyclohexyl]-(3,4-dimethoxyphenyl)sulfonylazanide;carbanide;ruthenium(4+);trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S,2S)-2-azanidylcyclohexyl]-(3,4-dimethoxyphenyl)sulfonylazanide;carbanide;ruthenium(4+);trifluoromethanesulfonate
PubChem CID134958398
Molecular FormulaC16H23F3N2O7RuS2
Molecular Weight577.57 g/mol
Exact Mass577.99
IUPAC Name[(1S,2S)-2-azanidylcyclohexyl]-(3,4-dimethoxyphenyl)sulfonylazanide;carbanide;ruthenium(4+);trifluoromethanesulfonate
SMILESCOc1ccc(S(=O)(=O)[N-][C@H]2CCCC[C@@H]2[NH-])cc1OC.O=S(=O)([O-])C(F)(F)F.[CH3-].[Ru+4]
InChIInChI=1S/C14H20N2O4S.CHF3O3S.CH3.Ru/c1-19-13-8-7-10(9-14(13)20-2)21(17,18)16-12-6-4-3-5-11(12)15;2-1(3,4)8(5,6)7;;/h7-9,11-12,15H,3-6H2,1-2H3;(H,5,6,7);1H3;/q-2;;-1;+4/p-1/t11-,12-;;;/m0.../s1
InChIKeyJSLKXWAGENRLDI-PIHNBUEUSA-M
XLogP3.63
TPSA147.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.57
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-N-(3,4-dimethoxyphenyl)sulfonyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 94188351
2-amino-2-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroacetic acid
CID 141144852
2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 7414153
(4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926545
N-(cycloheptylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 3739924
3-(3,4-dimethoxyphenyl)sulfonyl-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 110416123
(3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 7453401
calcium;3,4-dimethoxybenzenesulfonic acid;hydride
CID 174743928
N-cyclopentyl-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 1316718
2-[cyclopropyl-(3,4-dimethoxyphenyl)sulfonylamino]acetic acid
CID 60829007
(2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 23654829
N-cyclopentyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1326017

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-azanidylcyclohexyl]-(3,4-dimethoxyphenyl)sulfonylazanide;carbanide;ruthenium(4+);trifluoromethanesulfonate?
The IUPAC name of [(1S,2S)-2-azanidylcyclohexyl]-(3,4-dimethoxyphenyl)sulfonylazanide;carbanide;ruthenium(4+);trifluoromethanesulfonate (CID 134958398) is [(1S,2S)-2-azanidylcyclohexyl]-(3,4-dimethoxyphenyl)sulfonylazanide;carbanide;ruthenium(4+);trifluoromethanesulfonate.
What is the SMILES notation for [(1S,2S)-2-azanidylcyclohexyl]-(3,4-dimethoxyphenyl)sulfonylazanide;carbanide;ruthenium(4+);trifluoromethanesulfonate?
The canonical SMILES for [(1S,2S)-2-azanidylcyclohexyl]-(3,4-dimethoxyphenyl)sulfonylazanide;carbanide;ruthenium(4+);trifluoromethanesulfonate is COc1ccc(S(=O)(=O)[N-][C@H]2CCCC[C@@H]2[NH-])cc1OC.O=S(=O)([O-])C(F)(F)F.[CH3-].[Ru+4].
What is the InChIKey of [(1S,2S)-2-azanidylcyclohexyl]-(3,4-dimethoxyphenyl)sulfonylazanide;carbanide;ruthenium(4+);trifluoromethanesulfonate?
The InChIKey is JSLKXWAGENRLDI-PIHNBUEUSA-M. The full InChI is InChI=1S/C14H20N2O4S.CHF3O3S.CH3.Ru/c1-19-13-8-7-10(9-14(13)20-2)21(17,18)16-12-6-4-3-5-11(12)15;2-1(3,4)8(5,6)7;;/h7-9,11-12,15H,3-6H2,1-2H3;(H,5,6,7);1H3;/q-2;;-1;+4/p-1/t11-,12-;;;/m0.../s1.
What are the key properties of [(1S,2S)-2-azanidylcyclohexyl]-(3,4-dimethoxyphenyl)sulfonylazanide;carbanide;ruthenium(4+);trifluoromethanesulfonate?
[(1S,2S)-2-azanidylcyclohexyl]-(3,4-dimethoxyphenyl)sulfonylazanide;carbanide;ruthenium(4+);trifluoromethanesulfonate has a molecular weight of 577.57 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-azanidylcyclohexyl]-(3,4-dimethoxyphenyl)sulfonylazanide;carbanide;ruthenium(4+);trifluoromethanesulfonate is sourced from PubChem (CID 134958398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).