methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate

C17H16N2O6S — CID 11888372

IUPACmethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H16N2O6S/c1-11-6-8-14(9-7-11)26(23,24)18-15(16(18)17(20)25-2)12-4-3-5-13(10-12)19(21)22/h3-10,15-16H,1-2H3/t15-,16-,18?/m1/s1
InChIKeyRBAQUACJVUBCJJ-JNIOUFIGSA-N
MW376.39 g/mol
LogP2.19
Rot. Bonds5

About methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate

methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate (PubChem CID 11888372) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
PubChem CID11888372
Molecular FormulaC17H16N2O6S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC Namemethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H16N2O6S/c1-11-6-8-14(9-7-11)26(23,24)18-15(16(18)17(20)25-2)12-4-3-5-13(10-12)19(21)22/h3-10,15-16H,1-2H3/t15-,16-,18?/m1/s1
InChIKeyRBAQUACJVUBCJJ-JNIOUFIGSA-N
XLogP2.19
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.19
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

tert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12964596
methyl (2R,3S)-3-[3-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 163167177
methyl 3-[4-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 163165098
methyl (2S,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12982646
methyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12982647
dimethyl (2R,6S)-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 24774527
methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate
CID 101217309
dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 15033949
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
dimethyl 2-[1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridin-2-yl]pentylidene]propanedioate
CID 102207925
(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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate?
The IUPAC name of methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate (CID 11888372) is methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate is COC(=O)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate?
The InChIKey is RBAQUACJVUBCJJ-JNIOUFIGSA-N. The full InChI is InChI=1S/C17H16N2O6S/c1-11-6-8-14(9-7-11)26(23,24)18-15(16(18)17(20)25-2)12-4-3-5-13(10-12)19(21)22/h3-10,15-16H,1-2H3/t15-,16-,18?/m1/s1.
What are the key properties of methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate?
methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate has a molecular weight of 376.39 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate is sourced from PubChem (CID 11888372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).