(2-azanidyl-1,2-diphenylethyl)-[(2,6-difluorophenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)

C22H21ClF2N2O2RuS — CID 59537521

IUPAC(2-azanidyl-1,2-diphenylethyl)-[(2,6-difluorophenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
SMILESCl[Ru+3].[CH3-].[NH-]C(c1ccccc1)C([N-]S(=O)(=O)Cc1c(F)cccc1F)c1ccccc1
InChIInChI=1S/C21H18F2N2O2S.CH3.ClH.Ru/c22-18-12-7-13-19(23)17(18)14-28(26,27)25-21(16-10-5-2-6-11-16)20(24)15-8-3-1-4-9-15;;;/h1-13,20-21,24H,14H2;1H3;1H;/q-2;-1;;+4/p-1
InChIKeyGHLYJBPGZXMGQR-UHFFFAOYSA-M
MW552.01 g/mol
LogP6.84
Rot. Bonds7

About (2-azanidyl-1,2-diphenylethyl)-[(2,6-difluorophenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)

(2-azanidyl-1,2-diphenylethyl)-[(2,6-difluorophenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+) (PubChem CID 59537521) has the molecular formula C22H21ClF2N2O2RuS and a molecular weight of 552.01 g/mol. Its IUPAC name is (2-azanidyl-1,2-diphenylethyl)-[(2,6-difluorophenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+).

Molecular Properties

Compound Name(2-azanidyl-1,2-diphenylethyl)-[(2,6-difluorophenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
PubChem CID59537521
Molecular FormulaC22H21ClF2N2O2RuS
Molecular Weight552.01 g/mol
Exact Mass552.00
IUPAC Name(2-azanidyl-1,2-diphenylethyl)-[(2,6-difluorophenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
SMILESCl[Ru+3].[CH3-].[NH-]C(c1ccccc1)C([N-]S(=O)(=O)Cc1c(F)cccc1F)c1ccccc1
InChIInChI=1S/C21H18F2N2O2S.CH3.ClH.Ru/c22-18-12-7-13-19(23)17(18)14-28(26,27)25-21(16-10-5-2-6-11-16)20(24)15-8-3-1-4-9-15;;;/h1-13,20-21,24H,14H2;1H3;1H;/q-2;-1;;+4/p-1
InChIKeyGHLYJBPGZXMGQR-UHFFFAOYSA-M
XLogP6.84
TPSA72.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.01
LogP ≤ 56.84
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)-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
CID 59537294
(2-azanidyl-1,2-diphenylethyl)-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
CID 59537641
(2-azanidyl-1,2-diphenylethyl)-[(2,4,6-triphenylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
CID 59537371
(2-azanidyl-1,2-diphenylethyl)-[[3,5-di(propan-2-yl)phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
CID 59537399
(2-azanidyl-1,2-diphenylethyl)-[(3-tert-butylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
CID 59537316
(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-methoxyphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
CID 59537286
(2-azanidyl-1,2-diphenylethyl)-[(2,4-diethylphenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
CID 59537461
[(2S)-2-azanidyl-1,2-diphenylethyl]-(2,4,6-trimethylphenyl)sulfonylazanide;carbanide;chlororuthenium(3+)
CID 170545426
(2-azanidyl-1,2-diphenylethyl)-[(3-fluorophenyl)methylsulfonyl]azanide;chlororuthenium(3+);1,3,5,7-tetramethylcyclohepta-1,3,5-triene
CID 163962122
(2-azanidyl-1,2-diphenylethyl)-[(2,4-diethylphenyl)methylsulfonyl]azanide;(2-azanidyl-1,2-diphenylethyl)-[(2,6-diethylphenyl)methylsulfonyl]azanide;(2-azanidyl-1,2-diphenylethyl)-[(3,5-diethylphenyl)methylsulfonyl]azanide;(2-azanidyl-1,2-diphenylethyl)-[(2-propan-2-ylphenyl)methylsulfonyl]azanide;(2-azanidyl-1,2-diphenylethyl)-[(2,4,6-triethylphenyl)methylsulfonyl]azanide;carbanide;pentakis(chlororuthenium(3+));pentakis(1,3,5-trimethylbenzene)
CID 159266411
(2-azanidyl-1,2-diphenylethyl)azanide;carbanide;chlororuthenium(3+)
CID 20778720

Frequently Asked Questions

What is the IUPAC name of (2-azanidyl-1,2-diphenylethyl)-[(2,6-difluorophenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)?
The IUPAC name of (2-azanidyl-1,2-diphenylethyl)-[(2,6-difluorophenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+) (CID 59537521) is (2-azanidyl-1,2-diphenylethyl)-[(2,6-difluorophenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+).
What is the SMILES notation for (2-azanidyl-1,2-diphenylethyl)-[(2,6-difluorophenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)?
The canonical SMILES for (2-azanidyl-1,2-diphenylethyl)-[(2,6-difluorophenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+) is Cl[Ru+3].[CH3-].[NH-]C(c1ccccc1)C([N-]S(=O)(=O)Cc1c(F)cccc1F)c1ccccc1.
What is the InChIKey of (2-azanidyl-1,2-diphenylethyl)-[(2,6-difluorophenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)?
The InChIKey is GHLYJBPGZXMGQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18F2N2O2S.CH3.ClH.Ru/c22-18-12-7-13-19(23)17(18)14-28(26,27)25-21(16-10-5-2-6-11-16)20(24)15-8-3-1-4-9-15;;;/h1-13,20-21,24H,14H2;1H3;1H;/q-2;-1;;+4/p-1.
What are the key properties of (2-azanidyl-1,2-diphenylethyl)-[(2,6-difluorophenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+)?
(2-azanidyl-1,2-diphenylethyl)-[(2,6-difluorophenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+) has a molecular weight of 552.01 g/mol, XLogP of 6.84, 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)-[(2,6-difluorophenyl)methylsulfonyl]azanide;carbanide;chlororuthenium(3+) is sourced from PubChem (CID 59537521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).