[3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone

C23H21NO3S — CID 15206934

IUPAC[3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
SMILESCc1ccc(C2C(C(=O)c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H21NO3S/c1-16-8-12-18(13-9-16)21-22(23(25)19-6-4-3-5-7-19)24(21)28(26,27)20-14-10-17(2)11-15-20/h3-15,21-22H,1-2H3
InChIKeyBTPFXMYVSCNYGU-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.30
Rot. Bonds5

About [3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone

[3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone (PubChem CID 15206934) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
PubChem CID15206934
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name[3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
SMILESCc1ccc(C2C(C(=O)c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H21NO3S/c1-16-8-12-18(13-9-16)21-22(23(25)19-6-4-3-5-7-19)24(21)28(26,27)20-14-10-17(2)11-15-20/h3-15,21-22H,1-2H3
InChIKeyBTPFXMYVSCNYGU-UHFFFAOYSA-N
XLogP4.30
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.30
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 [3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone?
The IUPAC name of [3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone (CID 15206934) is [3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone.
What is the SMILES notation for [3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone?
The canonical SMILES for [3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone is Cc1ccc(C2C(C(=O)c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone?
The InChIKey is BTPFXMYVSCNYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-16-8-12-18(13-9-16)21-22(23(25)19-6-4-3-5-7-19)24(21)28(26,27)20-14-10-17(2)11-15-20/h3-15,21-22H,1-2H3.
What are the key properties of [3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone?
[3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone has a molecular weight of 391.49 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone is sourced from PubChem (CID 15206934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).