(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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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).