[(1R)-1-(3-cyclohexa-1,4-dien-1-ylpropylamino)-2-phenyl-2-(sulfinatoamino)ethyl]benzene

C23H27N2O2S- — CID 122494985

IUPAC[(1R)-1-(3-cyclohexa-1,4-dien-1-ylpropylamino)-2-phenyl-2-(sulfinatoamino)ethyl]benzene
SMILESO=S([O-])NC(c1ccccc1)[C@H](NCCCC1=CCC=CC1)c1ccccc1
InChIInChI=1S/C23H28N2O2S/c26-28(27)25-23(21-16-8-3-9-17-21)22(20-14-6-2-7-15-20)24-18-10-13-19-11-4-1-5-12-19/h1-4,6-9,12,14-17,22-25H,5,10-11,13,18H2,(H,26,27)/p-1/t22-,23?/m1/s1
InChIKeyWYYDGESVALIUAS-WTQRLHSKSA-M
MW395.55 g/mol
LogP4.50
Rot. Bonds10

About [(1R)-1-(3-cyclohexa-1,4-dien-1-ylpropylamino)-2-phenyl-2-(sulfinatoamino)ethyl]benzene

[(1R)-1-(3-cyclohexa-1,4-dien-1-ylpropylamino)-2-phenyl-2-(sulfinatoamino)ethyl]benzene (PubChem CID 122494985) has the molecular formula C23H27N2O2S- and a molecular weight of 395.55 g/mol. Its IUPAC name is [(1R)-1-(3-cyclohexa-1,4-dien-1-ylpropylamino)-2-phenyl-2-(sulfinatoamino)ethyl]benzene.

Molecular Properties

Compound Name[(1R)-1-(3-cyclohexa-1,4-dien-1-ylpropylamino)-2-phenyl-2-(sulfinatoamino)ethyl]benzene
PubChem CID122494985
Molecular FormulaC23H27N2O2S-
Molecular Weight395.55 g/mol
Exact Mass395.18
IUPAC Name[(1R)-1-(3-cyclohexa-1,4-dien-1-ylpropylamino)-2-phenyl-2-(sulfinatoamino)ethyl]benzene
SMILESO=S([O-])NC(c1ccccc1)[C@H](NCCCC1=CCC=CC1)c1ccccc1
InChIInChI=1S/C23H28N2O2S/c26-28(27)25-23(21-16-8-3-9-17-21)22(20-14-6-2-7-15-20)24-18-10-13-19-11-4-1-5-12-19/h1-4,6-9,12,14-17,22-25H,5,10-11,13,18H2,(H,26,27)/p-1/t22-,23?/m1/s1
InChIKeyWYYDGESVALIUAS-WTQRLHSKSA-M
XLogP4.50
TPSA64.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-methylsulfanyl-1,2-diphenylethane-1,2-diamine
CID 139469193
N-[(1S,2S)-2-(4-cyclohexa-1,4-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfinamide
CID 130468488
(1S,2S)-N-(4-cyclohexa-1,4-dien-1-ylbutyl)-1,2-diphenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine
CID 130468489
4-cyclohexa-1,4-dien-1-yl-N-[(1S,2S)-1,2-diphenyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfinylamino]ethyl]butanamide
CID 130468479
2-cyclohexa-1,4-dien-1-yl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]ethanesulfonamide
CID 11176552
2-[(3S,4S)-4-(4-cyclohexa-1,4-dien-1-ylbutylamino)-2-methyl-3,4-diphenylbutan-2-yl]-4,6-di(propan-2-yl)benzenesulfonamide
CID 118962387
N-[(1S,2S)-2-[4-(5-methylcyclohexa-1,4-dien-1-yl)butylamino]-1,2-diphenylethyl]benzenesulfonamide
CID 150853992
(1R,2R)-N,N'-dibutyl-1,2-diphenylethane-1,2-diamine
CID 100914664
N-[(2S)-2-azido-2-phenylethyl]-2-cyclohexa-1,4-dien-1-ylethanesulfonamide
CID 11348138
N-[2-(4-cyclohexa-1,3-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 153496186
3-[(2-hydroxy-1,2-diphenylethyl)amino]propan-1-ol
CID 14391185
N,N'-bis[(1R)-1-phenylethyl]propane-1,3-diamine
CID 12964090

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-cyclohexa-1,4-dien-1-ylpropylamino)-2-phenyl-2-(sulfinatoamino)ethyl]benzene?
The IUPAC name of [(1R)-1-(3-cyclohexa-1,4-dien-1-ylpropylamino)-2-phenyl-2-(sulfinatoamino)ethyl]benzene (CID 122494985) is [(1R)-1-(3-cyclohexa-1,4-dien-1-ylpropylamino)-2-phenyl-2-(sulfinatoamino)ethyl]benzene.
What is the SMILES notation for [(1R)-1-(3-cyclohexa-1,4-dien-1-ylpropylamino)-2-phenyl-2-(sulfinatoamino)ethyl]benzene?
The canonical SMILES for [(1R)-1-(3-cyclohexa-1,4-dien-1-ylpropylamino)-2-phenyl-2-(sulfinatoamino)ethyl]benzene is O=S([O-])NC(c1ccccc1)[C@H](NCCCC1=CCC=CC1)c1ccccc1.
What is the InChIKey of [(1R)-1-(3-cyclohexa-1,4-dien-1-ylpropylamino)-2-phenyl-2-(sulfinatoamino)ethyl]benzene?
The InChIKey is WYYDGESVALIUAS-WTQRLHSKSA-M. The full InChI is InChI=1S/C23H28N2O2S/c26-28(27)25-23(21-16-8-3-9-17-21)22(20-14-6-2-7-15-20)24-18-10-13-19-11-4-1-5-12-19/h1-4,6-9,12,14-17,22-25H,5,10-11,13,18H2,(H,26,27)/p-1/t22-,23?/m1/s1.
What are the key properties of [(1R)-1-(3-cyclohexa-1,4-dien-1-ylpropylamino)-2-phenyl-2-(sulfinatoamino)ethyl]benzene?
[(1R)-1-(3-cyclohexa-1,4-dien-1-ylpropylamino)-2-phenyl-2-(sulfinatoamino)ethyl]benzene has a molecular weight of 395.55 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-cyclohexa-1,4-dien-1-ylpropylamino)-2-phenyl-2-(sulfinatoamino)ethyl]benzene is sourced from PubChem (CID 122494985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).