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

C28H23NO3S — CID 101382322

IUPAC[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)aziridin-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(=O)c3ccccc3)[C@H]2c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C28H23NO3S/c1-20-12-18-25(19-13-20)33(31,32)29-26(27(29)28(30)24-10-6-3-7-11-24)23-16-14-22(15-17-23)21-8-4-2-5-9-21/h2-19,26-27H,1H3/t26-,27+,29?/m1/s1
InChIKeyPOMXOUIAKVTUED-QZIBZCQVSA-N
MW453.56 g/mol
LogP5.66
Rot. Bonds6

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

[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)aziridin-2-yl]-phenylmethanone (PubChem CID 101382322) has the molecular formula C28H23NO3S and a molecular weight of 453.56 g/mol. Its IUPAC name is [(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)aziridin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)aziridin-2-yl]-phenylmethanone
PubChem CID101382322
Molecular FormulaC28H23NO3S
Molecular Weight453.56 g/mol
Exact Mass453.14
IUPAC Name[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)aziridin-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(=O)c3ccccc3)[C@H]2c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C28H23NO3S/c1-20-12-18-25(19-13-20)33(31,32)29-26(27(29)28(30)24-10-6-3-7-11-24)23-16-14-22(15-17-23)21-8-4-2-5-9-21/h2-19,26-27H,1H3/t26-,27+,29?/m1/s1
InChIKeyPOMXOUIAKVTUED-QZIBZCQVSA-N
XLogP5.66
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)aziridin-2-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)aziridin-2-yl]-phenylmethanone?
The IUPAC name of [(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)aziridin-2-yl]-phenylmethanone (CID 101382322) is [(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)aziridin-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)aziridin-2-yl]-phenylmethanone?
The canonical SMILES for [(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)aziridin-2-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)N2[C@H](C(=O)c3ccccc3)[C@H]2c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of [(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)aziridin-2-yl]-phenylmethanone?
The InChIKey is POMXOUIAKVTUED-QZIBZCQVSA-N. The full InChI is InChI=1S/C28H23NO3S/c1-20-12-18-25(19-13-20)33(31,32)29-26(27(29)28(30)24-10-6-3-7-11-24)23-16-14-22(15-17-23)21-8-4-2-5-9-21/h2-19,26-27H,1H3/t26-,27+,29?/m1/s1.
What are the key properties of [(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)aziridin-2-yl]-phenylmethanone?
[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)aziridin-2-yl]-phenylmethanone has a molecular weight of 453.56 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)aziridin-2-yl]-phenylmethanone is sourced from PubChem (CID 101382322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).