(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-(4-nitrophenyl)-3-phenylaziridine

C18H20N2O3S — CID 135059647

IUPAC(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-(4-nitrophenyl)-3-phenylaziridine
SMILESCC(C)(C)[S@@](=O)N1[C@H](c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O3S/c1-18(2,3)24(23)19-16(13-7-5-4-6-8-13)17(19)14-9-11-15(12-10-14)20(21)22/h4-12,16-17H,1-3H3/t16-,17-,19?,24-/m1/s1
InChIKeyUGGDZLIUIPPGLK-VAOYFBBDSA-N
MW344.44 g/mol
LogP4.16
Rot. Bonds4

About (2R,3R)-1-[(R)-tert-butylsulfinyl]-2-(4-nitrophenyl)-3-phenylaziridine

(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-(4-nitrophenyl)-3-phenylaziridine (PubChem CID 135059647) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is (2R,3R)-1-[(R)-tert-butylsulfinyl]-2-(4-nitrophenyl)-3-phenylaziridine.

Molecular Properties

Compound Name(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-(4-nitrophenyl)-3-phenylaziridine
PubChem CID135059647
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-(4-nitrophenyl)-3-phenylaziridine
SMILESCC(C)(C)[S@@](=O)N1[C@H](c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O3S/c1-18(2,3)24(23)19-16(13-7-5-4-6-8-13)17(19)14-9-11-15(12-10-14)20(21)22/h4-12,16-17H,1-3H3/t16-,17-,19?,24-/m1/s1
InChIKeyUGGDZLIUIPPGLK-VAOYFBBDSA-N
XLogP4.16
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3R)-1-[(R)-tert-butylsulfinyl]-2-(4-nitrophenyl)-3-phenylaziridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
(3S,4S)-2,5-bis(4-nitrophenyl)-3,4-diphenyl-1-sulfanylidene-1,2,5-thiadiazolidine
CID 101438201
magnesium;hydride;nitrobenzene
CID 173371093
(2S,5S)-2-methyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 75539302
(3R)-1-tert-butylsulfinyl-2,2-dimethyl-3-phenylaziridine
CID 102254705
tert-butyl-[3-(4-nitrophenyl)oxaziridin-2-yl]-diphenylsilane
CID 71517775
1-nitro-4-[(S)-phenylsulfinyl]benzene
CID 93233774
1-[(1S)-2-tert-butylsulfinylcyclopent-2-en-1-yl]-4-nitrobenzene
CID 100943392
benzene;iron;nitrobenzene
CID 174446919
azane;nitrobenzene
CID 23197461
arsane;nitrobenzene
CID 174282180

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[(R)-tert-butylsulfinyl]-2-(4-nitrophenyl)-3-phenylaziridine?
The IUPAC name of (2R,3R)-1-[(R)-tert-butylsulfinyl]-2-(4-nitrophenyl)-3-phenylaziridine (CID 135059647) is (2R,3R)-1-[(R)-tert-butylsulfinyl]-2-(4-nitrophenyl)-3-phenylaziridine.
What is the SMILES notation for (2R,3R)-1-[(R)-tert-butylsulfinyl]-2-(4-nitrophenyl)-3-phenylaziridine?
The canonical SMILES for (2R,3R)-1-[(R)-tert-butylsulfinyl]-2-(4-nitrophenyl)-3-phenylaziridine is CC(C)(C)[S@@](=O)N1[C@H](c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R,3R)-1-[(R)-tert-butylsulfinyl]-2-(4-nitrophenyl)-3-phenylaziridine?
The InChIKey is UGGDZLIUIPPGLK-VAOYFBBDSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-18(2,3)24(23)19-16(13-7-5-4-6-8-13)17(19)14-9-11-15(12-10-14)20(21)22/h4-12,16-17H,1-3H3/t16-,17-,19?,24-/m1/s1.
What are the key properties of (2R,3R)-1-[(R)-tert-butylsulfinyl]-2-(4-nitrophenyl)-3-phenylaziridine?
(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-(4-nitrophenyl)-3-phenylaziridine has a molecular weight of 344.44 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[(R)-tert-butylsulfinyl]-2-(4-nitrophenyl)-3-phenylaziridine is sourced from PubChem (CID 135059647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).