tert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate

C20H22N2O6S — CID 12964596

IUPACtert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(=O)OC(C)(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H22N2O6S/c1-13-8-10-16(11-9-13)29(26,27)21-17(18(21)19(23)28-20(2,3)4)14-6-5-7-15(12-14)22(24)25/h5-12,17-18H,1-4H3/t17-,18+,21?/m1/s1
InChIKeyHXHKOQRONSVEHT-IZKAZRHKSA-N
MW418.47 g/mol
LogP3.36
Rot. Bonds5

About tert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate

tert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate (PubChem CID 12964596) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is tert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
PubChem CID12964596
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Nametert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(=O)OC(C)(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H22N2O6S/c1-13-8-10-16(11-9-13)29(26,27)21-17(18(21)19(23)28-20(2,3)4)14-6-5-7-15(12-14)22(24)25/h5-12,17-18H,1-4H3/t17-,18+,21?/m1/s1
InChIKeyHXHKOQRONSVEHT-IZKAZRHKSA-N
XLogP3.36
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 11888372
methyl (2R,3S)-3-[3-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 163167177
2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one
CID 10066920
ditert-butyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-(3-nitrophenyl)cyclohexane-1,3-dicarboxylate
CID 100810218
2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one
CID 15206931
tert-butyl 6-ethyl-3-methyl-5-(3-nitrophenyl)-4,5-dihydropyridazine-4-carboxylate
CID 57202134
(2E)-2-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)azetidin-2-ylidene]-1-phenylethanone
CID 25135745
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
tert-butyl (3R,4S,5R)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)piperidine-4-carboxylate
CID 134954132
[2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-(oxiran-2-yl)methanone
CID 3562364
[(4S)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2R)-oxiran-2-yl]methanone
CID 98345256
dimethyl (2R,6S)-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 24774527

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate (CID 12964596) is tert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate is Cc1ccc(S(=O)(=O)N2[C@H](C(=O)OC(C)(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of tert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate?
The InChIKey is HXHKOQRONSVEHT-IZKAZRHKSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-13-8-10-16(11-9-13)29(26,27)21-17(18(21)19(23)28-20(2,3)4)14-6-5-7-15(12-14)22(24)25/h5-12,17-18H,1-4H3/t17-,18+,21?/m1/s1.
What are the key properties of tert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate?
tert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate is sourced from PubChem (CID 12964596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).