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

C20H23NO3S — CID 10066920

IUPAC2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(=O)C(C)(C)C)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C20H23NO3S/c1-14-10-12-16(13-11-14)25(23,24)21-17(15-8-6-5-7-9-15)18(21)19(22)20(2,3)4/h5-13,17-18H,1-4H3/t17-,18+,21?/m1/s1
InChIKeyUQUWULLUXVIMOX-IZKAZRHKSA-N
MW357.48 g/mol
LogP3.72
Rot. Bonds4

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

2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one (PubChem CID 10066920) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one
PubChem CID10066920
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(=O)C(C)(C)C)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C20H23NO3S/c1-14-10-12-16(13-11-14)25(23,24)21-17(15-8-6-5-7-9-15)18(21)19(22)20(2,3)4/h5-13,17-18H,1-4H3/t17-,18+,21?/m1/s1
InChIKeyUQUWULLUXVIMOX-IZKAZRHKSA-N
XLogP3.72
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.72
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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Related Compounds

2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one
CID 15206931
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide
CID 15326329
1-[(2R,3R)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)aziridin-2-yl]-2,2-dimethylpropan-1-one
CID 134845785
(2S,3S)-N,N-dimethyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide
CID 102330824
(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 134884122
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792
(R)-[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanol
CID 102373671
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide
CID 102330833
ethyl (E)-2-[(2S,3R)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-3-phenylprop-2-enoate
CID 177447242
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
tert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12964596

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one (CID 10066920) is 2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one is Cc1ccc(S(=O)(=O)N2[C@H](C(=O)C(C)(C)C)[C@H]2c2ccccc2)cc1.
What is the InChIKey of 2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one?
The InChIKey is UQUWULLUXVIMOX-IZKAZRHKSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-14-10-12-16(13-11-14)25(23,24)21-17(15-8-6-5-7-9-15)18(21)19(22)20(2,3)4/h5-13,17-18H,1-4H3/t17-,18+,21?/m1/s1.
What are the key properties of 2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one?
2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one has a molecular weight of 357.48 g/mol, XLogP of 3.72, 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-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one is sourced from PubChem (CID 10066920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).