1-[(2R)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-4-nitrobenzene

C20H19N3O4S — CID 58298578

IUPAC1-[(2R)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-4-nitrobenzene
SMILESN[C@H](c1ccccc1)C(NS(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C20H19N3O4S/c21-19(15-7-3-1-4-8-15)20(16-9-5-2-6-10-16)22-28(26)27-18-13-11-17(12-14-18)23(24)25/h1-14,19-20,22H,21H2/t19-,20?,28?/m1/s1
InChIKeyKFNCMJYFPONACP-XECQOBAQSA-N
MW397.46 g/mol
LogP3.58
Rot. Bonds8

About 1-[(2R)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-4-nitrobenzene

1-[(2R)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-4-nitrobenzene (PubChem CID 58298578) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-[(2R)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-4-nitrobenzene.

Molecular Properties

Compound Name1-[(2R)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-4-nitrobenzene
PubChem CID58298578
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name1-[(2R)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-4-nitrobenzene
SMILESN[C@H](c1ccccc1)C(NS(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C20H19N3O4S/c21-19(15-7-3-1-4-8-15)20(16-9-5-2-6-10-16)22-28(26)27-18-13-11-17(12-14-18)23(24)25/h1-14,19-20,22H,21H2/t19-,20?,28?/m1/s1
InChIKeyKFNCMJYFPONACP-XECQOBAQSA-N
XLogP3.58
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,2S)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-3,5-bis(trifluoromethyl)benzene
CID 58298590
(4-nitrophenyl)-phenylmethanamine
CID 19975165
1-benzhydryloxy-4-nitrobenzene
CID 7434051
3-(4-nitrophenoxy)-1-phenylpropan-1-amine
CID 173162895
(4-nitrophenyl) 2-bromo-2-phenylacetate
CID 174215654
(1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171260882
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
N-(2-amino-1,2-diphenylethyl)-1-(2,4-dinitrophenyl)methanesulfonamide
CID 59537450
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
N-[(1R,2R)-1-(4-nitrophenyl)-2-phenylbut-3-enyl]benzenesulfonamide
CID 24895142
5-(4-nitrophenoxy)-5-phenylpentan-1-amine
CID 118528015
1-N-benzyl-1-(4-nitrophenyl)propane-1,2-diamine
CID 23129118

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-4-nitrobenzene?
The IUPAC name of 1-[(2R)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-4-nitrobenzene (CID 58298578) is 1-[(2R)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-4-nitrobenzene.
What is the SMILES notation for 1-[(2R)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-4-nitrobenzene?
The canonical SMILES for 1-[(2R)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-4-nitrobenzene is N[C@H](c1ccccc1)C(NS(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 1-[(2R)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-4-nitrobenzene?
The InChIKey is KFNCMJYFPONACP-XECQOBAQSA-N. The full InChI is InChI=1S/C20H19N3O4S/c21-19(15-7-3-1-4-8-15)20(16-9-5-2-6-10-16)22-28(26)27-18-13-11-17(12-14-18)23(24)25/h1-14,19-20,22H,21H2/t19-,20?,28?/m1/s1.
What are the key properties of 1-[(2R)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-4-nitrobenzene?
1-[(2R)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-4-nitrobenzene has a molecular weight of 397.46 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-4-nitrobenzene is sourced from PubChem (CID 58298578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).