2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one

C21H25NO3S — CID 15206931

IUPAC2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one
SMILESCc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H25NO3S/c1-14-6-10-16(11-7-14)18-19(20(23)21(3,4)5)22(18)26(24,25)17-12-8-15(2)9-13-17/h6-13,18-19H,1-5H3/t18-,19+,22?/m0/s1
InChIKeyKWYXQHAUBJOQFR-ZKTCVHQMSA-N
MW371.50 g/mol
LogP4.03
Rot. Bonds4

About 2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one

2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one (PubChem CID 15206931) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one
PubChem CID15206931
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one
SMILESCc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H25NO3S/c1-14-6-10-16(11-7-14)18-19(20(23)21(3,4)5)22(18)26(24,25)17-12-8-15(2)9-13-17/h6-13,18-19H,1-5H3/t18-,19+,22?/m0/s1
InChIKeyKWYXQHAUBJOQFR-ZKTCVHQMSA-N
XLogP4.03
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.03
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 2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one (CID 15206931) is 2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one is Cc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one?
The InChIKey is KWYXQHAUBJOQFR-ZKTCVHQMSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-14-6-10-16(11-7-14)18-19(20(23)21(3,4)5)22(18)26(24,25)17-12-8-15(2)9-13-17/h6-13,18-19H,1-5H3/t18-,19+,22?/m0/s1.
What are the key properties of 2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one?
2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one has a molecular weight of 371.50 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one is sourced from PubChem (CID 15206931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).