[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-(4-nitrophenyl)methanone

C22H18N2O5S — CID 134999474

IUPAC[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-(4-nitrophenyl)methanone
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C22H18N2O5S/c1-15-7-13-19(14-8-15)30(28,29)23-20(16-5-3-2-4-6-16)21(23)22(25)17-9-11-18(12-10-17)24(26)27/h2-14,20-21H,1H3/t20-,21+,23?/m1/s1
InChIKeyFBXWYLATKUXQFQ-VXVSGHKGSA-N
MW422.46 g/mol
LogP3.90
Rot. Bonds6

About [(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-(4-nitrophenyl)methanone

[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-(4-nitrophenyl)methanone (PubChem CID 134999474) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is [(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-(4-nitrophenyl)methanone
PubChem CID134999474
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-(4-nitrophenyl)methanone
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C22H18N2O5S/c1-15-7-13-19(14-8-15)30(28,29)23-20(16-5-3-2-4-6-16)21(23)22(25)17-9-11-18(12-10-17)24(26)27/h2-14,20-21H,1H3/t20-,21+,23?/m1/s1
InChIKeyFBXWYLATKUXQFQ-VXVSGHKGSA-N
XLogP3.90
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-3-phenylaziridin-2-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-(4-nitrophenyl)methanone (CID 134999474) is [(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-(4-nitrophenyl)methanone is Cc1ccc(S(=O)(=O)N2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1.
What is the InChIKey of [(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-(4-nitrophenyl)methanone?
The InChIKey is FBXWYLATKUXQFQ-VXVSGHKGSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-15-7-13-19(14-8-15)30(28,29)23-20(16-5-3-2-4-6-16)21(23)22(25)17-9-11-18(12-10-17)24(26)27/h2-14,20-21H,1H3/t20-,21+,23?/m1/s1.
What are the key properties of [(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-(4-nitrophenyl)methanone?
[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-(4-nitrophenyl)methanone has a molecular weight of 422.46 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 134999474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).