(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine

C21H18N2O4S — CID 101340781

IUPAC(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
SMILESCc1ccc(S(=O)(=O)N2[C@H](c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H18N2O4S/c1-15-7-13-19(14-8-15)28(26,27)22-20(16-5-3-2-4-6-16)21(22)17-9-11-18(12-10-17)23(24)25/h2-14,20-21H,1H3/t20-,21+,22?/m1/s1
InChIKeyBELYLUOSPBORLU-LKXRKSRJSA-N
MW394.45 g/mol
LogP4.39
Rot. Bonds5

About (2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine

(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine (PubChem CID 101340781) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is (2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine.

Molecular Properties

Compound Name(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
PubChem CID101340781
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
SMILESCc1ccc(S(=O)(=O)N2[C@H](c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H18N2O4S/c1-15-7-13-19(14-8-15)28(26,27)22-20(16-5-3-2-4-6-16)21(22)17-9-11-18(12-10-17)23(24)25/h2-14,20-21H,1H3/t20-,21+,22?/m1/s1
InChIKeyBELYLUOSPBORLU-LKXRKSRJSA-N
XLogP4.39
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine
CID 11617134
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 139255937
1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one
CID 10432357
(2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16655575
(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 134884122
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792
(2S,4R)-3-[(1S)-1-(4-methylphenyl)propyl]-1-(4-methylphenyl)sulfonyl-2,4-diphenylazetidine
CID 46210687
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
methyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate
CID 132536195
(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine
CID 134953521
(3R,4R,5R)-4-methyl-1-(4-nitrophenyl)sulfonyl-5-phenylpyrrolidine-3-carbaldehyde
CID 164685178

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine?
The IUPAC name of (2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine (CID 101340781) is (2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine.
What is the SMILES notation for (2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine?
The canonical SMILES for (2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine is Cc1ccc(S(=O)(=O)N2[C@H](c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine?
The InChIKey is BELYLUOSPBORLU-LKXRKSRJSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-15-7-13-19(14-8-15)28(26,27)22-20(16-5-3-2-4-6-16)21(22)17-9-11-18(12-10-17)23(24)25/h2-14,20-21H,1H3/t20-,21+,22?/m1/s1.
What are the key properties of (2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine?
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine has a molecular weight of 394.45 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine is sourced from PubChem (CID 101340781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).