N-(1-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;chlororuthenium;1-methyl-4-propan-2-ylbenzene

C31H36ClN2O2RuS — CID 87275981

IUPACN-(1-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;chlororuthenium;1-methyl-4-propan-2-ylbenzene
SMILESCc1ccc(C(C)C)cc1.Cc1ccc(S(=O)(=O)NC(N)(Cc2ccccc2)c2ccccc2)cc1.Cl[Ru]
InChIInChI=1S/C21H22N2O2S.C10H14.ClH.Ru/c1-17-12-14-20(15-13-17)26(24,25)23-21(22,19-10-6-3-7-11-19)16-18-8-4-2-5-9-18;1-8(2)10-6-4-9(3)5-7-10;;/h2-15,23H,16,22H2,1H3;4-8H,1-3H3;1H;/q;;;+1/p-1
InChIKeyVMQFQPIZGLSKEK-UHFFFAOYSA-M
MW637.23 g/mol
LogP7.13
Rot. Bonds7

About N-(1-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;chlororuthenium;1-methyl-4-propan-2-ylbenzene

N-(1-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;chlororuthenium;1-methyl-4-propan-2-ylbenzene (PubChem CID 87275981) has the molecular formula C31H36ClN2O2RuS and a molecular weight of 637.23 g/mol. Its IUPAC name is N-(1-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;chlororuthenium;1-methyl-4-propan-2-ylbenzene.

Molecular Properties

Compound NameN-(1-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;chlororuthenium;1-methyl-4-propan-2-ylbenzene
PubChem CID87275981
Molecular FormulaC31H36ClN2O2RuS
Molecular Weight637.23 g/mol
Exact Mass637.12
IUPAC NameN-(1-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;chlororuthenium;1-methyl-4-propan-2-ylbenzene
SMILESCc1ccc(C(C)C)cc1.Cc1ccc(S(=O)(=O)NC(N)(Cc2ccccc2)c2ccccc2)cc1.Cl[Ru]
InChIInChI=1S/C21H22N2O2S.C10H14.ClH.Ru/c1-17-12-14-20(15-13-17)26(24,25)23-21(22,19-10-6-3-7-11-19)16-18-8-4-2-5-9-18;1-8(2)10-6-4-9(3)5-7-10;;/h2-15,23H,16,22H2,1H3;4-8H,1-3H3;1H;/q;;;+1/p-1
InChIKeyVMQFQPIZGLSKEK-UHFFFAOYSA-M
XLogP7.13
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.23
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium
CID 87839974
N-[(1R,2R)-1-amino-2-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene
CID 87252652
N-[(1S,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene
CID 161117073
N-(2-amino-2-methylpropyl)-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119988328
N-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 21032380
aniline;1-methyl-4-propan-2-ylbenzene
CID 19435769
N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1,1-diphenylprop-2-ynyl]-4-methylbenzenesulfonamide
CID 102582934
N-[1-(4-chlorophenyl)-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 102575603
N-(2-methoxy-2-phenylbutyl)-4-propan-2-ylbenzenesulfonamide
CID 90599639
2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)propan-2-amine
CID 63408137
4-methyl-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)benzenesulfonamide
CID 75458388
1-methyl-4-(4-propan-2-ylphenyl)sulfonylbenzene
CID 12648459

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;chlororuthenium;1-methyl-4-propan-2-ylbenzene?
The IUPAC name of N-(1-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;chlororuthenium;1-methyl-4-propan-2-ylbenzene (CID 87275981) is N-(1-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;chlororuthenium;1-methyl-4-propan-2-ylbenzene.
What is the SMILES notation for N-(1-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;chlororuthenium;1-methyl-4-propan-2-ylbenzene?
The canonical SMILES for N-(1-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;chlororuthenium;1-methyl-4-propan-2-ylbenzene is Cc1ccc(C(C)C)cc1.Cc1ccc(S(=O)(=O)NC(N)(Cc2ccccc2)c2ccccc2)cc1.Cl[Ru].
What is the InChIKey of N-(1-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;chlororuthenium;1-methyl-4-propan-2-ylbenzene?
The InChIKey is VMQFQPIZGLSKEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22N2O2S.C10H14.ClH.Ru/c1-17-12-14-20(15-13-17)26(24,25)23-21(22,19-10-6-3-7-11-19)16-18-8-4-2-5-9-18;1-8(2)10-6-4-9(3)5-7-10;;/h2-15,23H,16,22H2,1H3;4-8H,1-3H3;1H;/q;;;+1/p-1.
What are the key properties of N-(1-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;chlororuthenium;1-methyl-4-propan-2-ylbenzene?
N-(1-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;chlororuthenium;1-methyl-4-propan-2-ylbenzene has a molecular weight of 637.23 g/mol, XLogP of 7.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;chlororuthenium;1-methyl-4-propan-2-ylbenzene is sourced from PubChem (CID 87275981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).