(2-azanidyl-1,2-diphenylethyl)-[(3-tert-butylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)

C26H31ClN2O2RuS — CID 59537316

IUPAC(2-azanidyl-1,2-diphenylethyl)-[(3-tert-butylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
SMILESCC(C)(C)c1cccc(CS(=O)(=O)[N-]C(c2ccccc2)C([NH-])c2ccccc2)c1.Cl[Ru+3].[CH3-]
InChIInChI=1S/C25H28N2O2S.CH3.ClH.Ru/c1-25(2,3)22-16-10-11-19(17-22)18-30(28,29)27-24(21-14-8-5-9-15-21)23(26)20-12-6-4-7-13-20;;;/h4-17,23-24,26H,18H2,1-3H3;1H3;1H;/q-2;-1;;+4/p-1
InChIKeyFWTZLJTZNZIHKJ-UHFFFAOYSA-M
MW572.14 g/mol
LogP7.86
Rot. Bonds7

About (2-azanidyl-1,2-diphenylethyl)-[(3-tert-butylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)

(2-azanidyl-1,2-diphenylethyl)-[(3-tert-butylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+) (PubChem CID 59537316) has the molecular formula C26H31ClN2O2RuS and a molecular weight of 572.14 g/mol. Its IUPAC name is (2-azanidyl-1,2-diphenylethyl)-[(3-tert-butylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+).

Molecular Properties

Compound Name(2-azanidyl-1,2-diphenylethyl)-[(3-tert-butylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
PubChem CID59537316
Molecular FormulaC26H31ClN2O2RuS
Molecular Weight572.14 g/mol
Exact Mass572.08
IUPAC Name(2-azanidyl-1,2-diphenylethyl)-[(3-tert-butylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
SMILESCC(C)(C)c1cccc(CS(=O)(=O)[N-]C(c2ccccc2)C([NH-])c2ccccc2)c1.Cl[Ru+3].[CH3-]
InChIInChI=1S/C25H28N2O2S.CH3.ClH.Ru/c1-25(2,3)22-16-10-11-19(17-22)18-30(28,29)27-24(21-14-8-5-9-15-21)23(26)20-12-6-4-7-13-20;;;/h4-17,23-24,26H,18H2,1-3H3;1H3;1H;/q-2;-1;;+4/p-1
InChIKeyFWTZLJTZNZIHKJ-UHFFFAOYSA-M
XLogP7.86
TPSA72.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.14
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-azanidyl-1,2-diphenylethyl)-[[3,5-di(propan-2-yl)phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
CID 59537399
(2-azanidyl-1,2-diphenylethyl)-[(2,4-diethylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
CID 59537461
(2-azanidyl-1,2-diphenylethyl)-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
CID 59537641
(2-azanidyl-1,2-diphenylethyl)-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
CID 59537741
(2-azanidyl-1,2-diphenylethyl)-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfonyl]azanide;(2-azanidyl-1,2-diphenylethyl)-[(2-tert-butylphenyl)methylsulfonyl]azanide;(2-azanidyl-1,2-diphenylethyl)-[(3-tert-butylphenyl)methylsulfonyl]azanide;(2-azanidyl-1,2-diphenylethyl)-[(4-tert-butylphenyl)methylsulfonyl]azanide;(2-azanidyl-1,2-diphenylethyl)-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]azanide;(2-azanidyl-1,2-diphenylethyl)-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]azanide;carbanide;hexakis(chlororuthenium(3+));hexakis(1-methyl-4-propan-2-ylbenzene)
CID 160830516
(2-azanidyl-1,2-diphenylethyl)-[(2,6-difluorophenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
CID 59537521
(2-azanidyl-1,2-diphenylethyl)-[(3-fluorophenyl)methylsulfonyl]azanide;chlororuthenium(3+);1,3,5,7-tetramethylcyclohepta-1,3,5-triene
CID 163962122
[(2S)-2-azanidyl-1,2-diphenylethyl]-(2,4,6-trimethylphenyl)sulfonylazanide;carbanide;chlororuthenium(3+)
CID 170545426
(3-tert-butylphenyl)methanesulfonamide
CID 58532418
CID 24808888
CID 24808888
[(1S,2S)-2-azanidyl-1,2-diphenylethyl]-methylsulfonylazanide;carbanide;iridium;trifluoromethanesulfonate
CID 134940314
carbanide;chlororuthenium(3+);[(1R)-1,2-diphenyl-2-(3-phenylpropylazanidyl)ethyl]-methylsulfonylazanide
CID 162710858

Frequently Asked Questions

What is the IUPAC name of (2-azanidyl-1,2-diphenylethyl)-[(3-tert-butylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)?
The IUPAC name of (2-azanidyl-1,2-diphenylethyl)-[(3-tert-butylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+) (CID 59537316) is (2-azanidyl-1,2-diphenylethyl)-[(3-tert-butylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+).
What is the SMILES notation for (2-azanidyl-1,2-diphenylethyl)-[(3-tert-butylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)?
The canonical SMILES for (2-azanidyl-1,2-diphenylethyl)-[(3-tert-butylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+) is CC(C)(C)c1cccc(CS(=O)(=O)[N-]C(c2ccccc2)C([NH-])c2ccccc2)c1.Cl[Ru+3].[CH3-].
What is the InChIKey of (2-azanidyl-1,2-diphenylethyl)-[(3-tert-butylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)?
The InChIKey is FWTZLJTZNZIHKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H28N2O2S.CH3.ClH.Ru/c1-25(2,3)22-16-10-11-19(17-22)18-30(28,29)27-24(21-14-8-5-9-15-21)23(26)20-12-6-4-7-13-20;;;/h4-17,23-24,26H,18H2,1-3H3;1H3;1H;/q-2;-1;;+4/p-1.
What are the key properties of (2-azanidyl-1,2-diphenylethyl)-[(3-tert-butylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)?
(2-azanidyl-1,2-diphenylethyl)-[(3-tert-butylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+) has a molecular weight of 572.14 g/mol, XLogP of 7.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-azanidyl-1,2-diphenylethyl)-[(3-tert-butylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+) is sourced from PubChem (CID 59537316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).