N-[(1R,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium

C31H35ClN2O2RuS — CID 87839974

IUPACN-[(1R,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium
SMILESCc1ccc(C(C)C)cc1.Cc1ccc(S(=O)(=O)N[C@@](Cl)(c2ccccc2)[C@@H](N)c2ccccc2)cc1.[Ru]
InChIInChI=1S/C21H21ClN2O2S.C10H14.Ru/c1-16-12-14-19(15-13-16)27(25,26)24-21(22,18-10-6-3-7-11-18)20(23)17-8-4-2-5-9-17;1-8(2)10-6-4-9(3)5-7-10;/h2-15,20,24H,23H2,1H3;4-8H,1-3H3;/t20-,21-;;/m0../s1
InChIKeyZBTWPCWTVJTQCK-HRIAXCGHSA-N
MW636.22 g/mol
LogP7.18
Rot. Bonds7

About N-[(1R,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium

N-[(1R,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium (PubChem CID 87839974) has the molecular formula C31H35ClN2O2RuS and a molecular weight of 636.22 g/mol. Its IUPAC name is N-[(1R,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium.

Molecular Properties

Compound NameN-[(1R,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium
PubChem CID87839974
Molecular FormulaC31H35ClN2O2RuS
Molecular Weight636.22 g/mol
Exact Mass636.12
IUPAC NameN-[(1R,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium
SMILESCc1ccc(C(C)C)cc1.Cc1ccc(S(=O)(=O)N[C@@](Cl)(c2ccccc2)[C@@H](N)c2ccccc2)cc1.[Ru]
InChIInChI=1S/C21H21ClN2O2S.C10H14.Ru/c1-16-12-14-19(15-13-16)27(25,26)24-21(22,18-10-6-3-7-11-18)20(23)17-8-4-2-5-9-17;1-8(2)10-6-4-9(3)5-7-10;/h2-15,20,24H,23H2,1H3;4-8H,1-3H3;/t20-,21-;;/m0../s1
InChIKeyZBTWPCWTVJTQCK-HRIAXCGHSA-N
XLogP7.18
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.22
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium?
The IUPAC name of N-[(1R,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium (CID 87839974) is N-[(1R,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium.
What is the SMILES notation for N-[(1R,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium?
The canonical SMILES for N-[(1R,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium is Cc1ccc(C(C)C)cc1.Cc1ccc(S(=O)(=O)N[C@@](Cl)(c2ccccc2)[C@@H](N)c2ccccc2)cc1.[Ru].
What is the InChIKey of N-[(1R,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium?
The InChIKey is ZBTWPCWTVJTQCK-HRIAXCGHSA-N. The full InChI is InChI=1S/C21H21ClN2O2S.C10H14.Ru/c1-16-12-14-19(15-13-16)27(25,26)24-21(22,18-10-6-3-7-11-18)20(23)17-8-4-2-5-9-17;1-8(2)10-6-4-9(3)5-7-10;/h2-15,20,24H,23H2,1H3;4-8H,1-3H3;/t20-,21-;;/m0../s1.
What are the key properties of N-[(1R,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium?
N-[(1R,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium has a molecular weight of 636.22 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium is sourced from PubChem (CID 87839974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).