carbanide;chlororuthenium(3+);N-[(1S,2S)-2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-[2,4,6-tri(propan-2-yl)phenyl]sulfonylazanide

C79H104ClN4O6RuS2+ — CID 161099840

IUPACcarbanide;chlororuthenium(3+);N-[(1S,2S)-2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-[2,4,6-tri(propan-2-yl)phenyl]sulfonylazanide
SMILESCC1=CCC(COCCN[C@@H](c2ccccc2)[C@@H](NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc2)=CC1.Cc1ccc(COCCN[C@@H](c2ccccc2)[C@@H]([N-]S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc2)cc1.Cl[Ru+3].[CH3-]
InChIInChI=1S/C39H52N2O3S.C39H49N2O3S.CH3.ClH.Ru/c2*1-27(2)34-24-35(28(3)4)39(36(25-34)29(5)6)45(42,43)41-38(33-16-12-9-13-17-33)37(32-14-10-8-11-15-32)40-22-23-44-26-31-20-18-30(7)19-21-31;;;/h8-18,21,24-25,27-29,37-38,40-41H,19-20,22-23,26H2,1-7H3;8-21,24-25,27-29,37-38,40H,22-23,26H2,1-7H3;1H3;1H;/q;2*-1;;+4/p-1/t2*37-,38-;;;/m00.../s1
InChIKeyJQQCEHDNIPWTPX-WEFWITNTSA-M
MW1406.38 g/mol
LogP19.94
Rot. Bonds30

About carbanide;chlororuthenium(3+);N-[(1S,2S)-2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-[2,4,6-tri(propan-2-yl)phenyl]sulfonylazanide

carbanide;chlororuthenium(3+);N-[(1S,2S)-2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-[2,4,6-tri(propan-2-yl)phenyl]sulfonylazanide (PubChem CID 161099840) has the molecular formula C79H104ClN4O6RuS2+ and a molecular weight of 1406.38 g/mol. Its IUPAC name is carbanide;chlororuthenium(3+);N-[(1S,2S)-2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-[2,4,6-tri(propan-2-yl)phenyl]sulfonylazanide.

Molecular Properties

Compound Namecarbanide;chlororuthenium(3+);N-[(1S,2S)-2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-[2,4,6-tri(propan-2-yl)phenyl]sulfonylazanide
PubChem CID161099840
Molecular FormulaC79H104ClN4O6RuS2+
Molecular Weight1406.38 g/mol
Exact Mass1405.61
IUPAC Namecarbanide;chlororuthenium(3+);N-[(1S,2S)-2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-[2,4,6-tri(propan-2-yl)phenyl]sulfonylazanide
SMILESCC1=CCC(COCCN[C@@H](c2ccccc2)[C@@H](NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc2)=CC1.Cc1ccc(COCCN[C@@H](c2ccccc2)[C@@H]([N-]S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc2)cc1.Cl[Ru+3].[CH3-]
InChIInChI=1S/C39H52N2O3S.C39H49N2O3S.CH3.ClH.Ru/c2*1-27(2)34-24-35(28(3)4)39(36(25-34)29(5)6)45(42,43)41-38(33-16-12-9-13-17-33)37(32-14-10-8-11-15-32)40-22-23-44-26-31-20-18-30(7)19-21-31;;;/h8-18,21,24-25,27-29,37-38,40-41H,19-20,22-23,26H2,1-7H3;8-21,24-25,27-29,37-38,40H,22-23,26H2,1-7H3;1H3;1H;/q;2*-1;;+4/p-1/t2*37-,38-;;;/m00.../s1
InChIKeyJQQCEHDNIPWTPX-WEFWITNTSA-M
XLogP19.94
TPSA136.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001406.38
LogP ≤ 519.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze carbanide;chlororuthenium(3+);N-[(1S,2S)-2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-[2,4,6-tri(propan-2-yl)phenyl]sulfonylazanide with MolForge

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Related Compounds

(R,R)-Ts-DENEB(regR)
CID 121235224
(S,S)-Ts-DENEB(regR)
CID 121235453
carbanide;chlororuthenium(3+);[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide
CID 145834556
4-methyl-N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide
CID 56593717
N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 56928564
N-[(2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 154505684
azanium;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;chloride
CID 158742282
azane;N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide;ruthenium;hydrochloride
CID 171929494
carbanide;chlororuthenium(3+);2-[(4-methylphenyl)methoxy]ethyl-[(1R,2R)-2-(4-methylphenyl)sulfonylazanidyl-1,2-diphenylethyl]azanide
CID 134848475
4-methyl-N-[(1R,2R)-2-[2-[(3-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide
CID 56928562
4-methyl-N-[2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide
CID 71565653
Chloro[(S,S)-N-[2-[2-(4-methylbenzyloxy)ethyl]amino-1,2-diphenylethyl]-p-toluenesulfonamide]ruthenium(II)
CID 76370685

Frequently Asked Questions

What is the IUPAC name of carbanide;chlororuthenium(3+);N-[(1S,2S)-2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-[2,4,6-tri(propan-2-yl)phenyl]sulfonylazanide?
The IUPAC name of carbanide;chlororuthenium(3+);N-[(1S,2S)-2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-[2,4,6-tri(propan-2-yl)phenyl]sulfonylazanide (CID 161099840) is carbanide;chlororuthenium(3+);N-[(1S,2S)-2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-[2,4,6-tri(propan-2-yl)phenyl]sulfonylazanide.
What is the SMILES notation for carbanide;chlororuthenium(3+);N-[(1S,2S)-2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-[2,4,6-tri(propan-2-yl)phenyl]sulfonylazanide?
The canonical SMILES for carbanide;chlororuthenium(3+);N-[(1S,2S)-2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-[2,4,6-tri(propan-2-yl)phenyl]sulfonylazanide is CC1=CCC(COCCN[C@@H](c2ccccc2)[C@@H](NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc2)=CC1.Cc1ccc(COCCN[C@@H](c2ccccc2)[C@@H]([N-]S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc2)cc1.Cl[Ru+3].[CH3-].
What is the InChIKey of carbanide;chlororuthenium(3+);N-[(1S,2S)-2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-[2,4,6-tri(propan-2-yl)phenyl]sulfonylazanide?
The InChIKey is JQQCEHDNIPWTPX-WEFWITNTSA-M. The full InChI is InChI=1S/C39H52N2O3S.C39H49N2O3S.CH3.ClH.Ru/c2*1-27(2)34-24-35(28(3)4)39(36(25-34)29(5)6)45(42,43)41-38(33-16-12-9-13-17-33)37(32-14-10-8-11-15-32)40-22-23-44-26-31-20-18-30(7)19-21-31;;;/h8-18,21,24-25,27-29,37-38,40-41H,19-20,22-23,26H2,1-7H3;8-21,24-25,27-29,37-38,40H,22-23,26H2,1-7H3;1H3;1H;/q;2*-1;;+4/p-1/t2*37-,38-;;;/m00.../s1.
What are the key properties of carbanide;chlororuthenium(3+);N-[(1S,2S)-2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-[2,4,6-tri(propan-2-yl)phenyl]sulfonylazanide?
carbanide;chlororuthenium(3+);N-[(1S,2S)-2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-[2,4,6-tri(propan-2-yl)phenyl]sulfonylazanide has a molecular weight of 1406.38 g/mol, XLogP of 19.94, 30 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;chlororuthenium(3+);N-[(1S,2S)-2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-[2,4,6-tri(propan-2-yl)phenyl]sulfonylazanide is sourced from PubChem (CID 161099840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).