methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate

C21H19NO4S — CID 101217309

IUPACmethyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2cccc3ccccc23)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H19NO4S/c1-14-10-12-16(13-11-14)27(24,25)22-19(20(22)21(23)26-2)18-9-5-7-15-6-3-4-8-17(15)18/h3-13,19-20H,1-2H3/t19-,20+,22?/m1/s1
InChIKeyLZUSGAWANXZPSX-MFCMXAAESA-N
MW381.45 g/mol
LogP3.44
Rot. Bonds4

About methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate

methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate (PubChem CID 101217309) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate
PubChem CID101217309
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Namemethyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2cccc3ccccc23)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H19NO4S/c1-14-10-12-16(13-11-14)27(24,25)22-19(20(22)21(23)26-2)18-9-5-7-15-6-3-4-8-17(15)18/h3-13,19-20H,1-2H3/t19-,20+,22?/m1/s1
InChIKeyLZUSGAWANXZPSX-MFCMXAAESA-N
XLogP3.44
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11440377
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
methyl 3-[4-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 163165098
methyl (2R,3S)-3-[3-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 163167177
methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 11888372
methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,3-dihydropyrrol-5-yl]-2-phenylacetate
CID 122383834
ethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate
CID 134976530
methyl 2-[(1S,3S)-3-(2-hydroxynaphthalen-1-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate
CID 134963273
(2S)-1-(4-methylphenyl)sulfonyl-4-[(2R,5S)-1-(4-methylphenyl)sulfonyl-5-naphthalen-1-ylpyrrolidin-2-yl]-2-naphthalen-1-yl-2,3-dihydropyrrole
CID 102435342
methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate
CID 25213447
methyl 2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazepine-1-carboxylate
CID 10738101
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-naphthalen-1-ylacetamide
CID 9104805

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate?
The IUPAC name of methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate (CID 101217309) is methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate is COC(=O)[C@@H]1[C@@H](c2cccc3ccccc23)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate?
The InChIKey is LZUSGAWANXZPSX-MFCMXAAESA-N. The full InChI is InChI=1S/C21H19NO4S/c1-14-10-12-16(13-11-14)27(24,25)22-19(20(22)21(23)26-2)18-9-5-7-15-6-3-4-8-17(15)18/h3-13,19-20H,1-2H3/t19-,20+,22?/m1/s1.
What are the key properties of methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate?
methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate is sourced from PubChem (CID 101217309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).