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

C22H19NO3S — CID 11646540

IUPAC[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2[C@@H](C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C22H19NO3S/c1-16-12-14-19(15-13-16)27(25,26)23-20(17-8-4-2-5-9-17)21(23)22(24)18-10-6-3-7-11-18/h2-15,20-21H,1H3/t20-,21+,23?/m0/s1
InChIKeyBCWJPYBVTNWFEG-ZOAFEQKISA-N
MW377.47 g/mol
LogP3.99
Rot. Bonds5

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

[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone (PubChem CID 11646540) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is [(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone
PubChem CID11646540
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2[C@@H](C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C22H19NO3S/c1-16-12-14-19(15-13-16)27(25,26)23-20(17-8-4-2-5-9-17)21(23)22(24)18-10-6-3-7-11-18/h2-15,20-21H,1H3/t20-,21+,23?/m0/s1
InChIKeyBCWJPYBVTNWFEG-ZOAFEQKISA-N
XLogP3.99
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone?
The IUPAC name of [(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone (CID 11646540) is [(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone.
What is the SMILES notation for [(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone?
The canonical SMILES for [(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)N2[C@@H](C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of [(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone?
The InChIKey is BCWJPYBVTNWFEG-ZOAFEQKISA-N. The full InChI is InChI=1S/C22H19NO3S/c1-16-12-14-19(15-13-16)27(25,26)23-20(17-8-4-2-5-9-17)21(23)22(24)18-10-6-3-7-11-18/h2-15,20-21H,1H3/t20-,21+,23?/m0/s1.
What are the key properties of [(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone?
[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone has a molecular weight of 377.47 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanone is sourced from PubChem (CID 11646540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).