1-[(2R,3R)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)aziridin-2-yl]-2,2-dimethylpropan-1-one

C20H23NO4S — CID 134845785

IUPAC1-[(2R,3R)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)aziridin-2-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H23NO4S/c1-20(2,3)19(22)18-17(14-10-12-15(25-4)13-11-14)21(18)26(23,24)16-8-6-5-7-9-16/h5-13,17-18H,1-4H3/t17-,18-,21?/m1/s1
InChIKeyYAPSZKUIPKRBHR-FYQIFJIOSA-N
MW373.47 g/mol
LogP3.42
Rot. Bonds5

About 1-[(2R,3R)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)aziridin-2-yl]-2,2-dimethylpropan-1-one

1-[(2R,3R)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)aziridin-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 134845785) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 1-[(2R,3R)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)aziridin-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2R,3R)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)aziridin-2-yl]-2,2-dimethylpropan-1-one
PubChem CID134845785
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name1-[(2R,3R)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)aziridin-2-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H23NO4S/c1-20(2,3)19(22)18-17(14-10-12-15(25-4)13-11-14)21(18)26(23,24)16-8-6-5-7-9-16/h5-13,17-18H,1-4H3/t17-,18-,21?/m1/s1
InChIKeyYAPSZKUIPKRBHR-FYQIFJIOSA-N
XLogP3.42
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
1-[1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]nonan-1-one
CID 85172515
(2S,3S)-1-(benzenesulfonyl)-6-methoxy-2-(4-methoxyphenyl)-3-methyl-2,3-dihydroindol-5-ol
CID 10670062
(2S,3S,4S,5S)-1-(benzenesulfonyl)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858613
(2S,4R)-3-(benzenesulfonyl)-2-(4-methoxyphenyl)-4-methyl-1-(4-methylphenyl)sulfonylimidazolidine
CID 28887671
1-(4-methoxyphenyl)sulfonyl-3-phenyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
CID 70032824
(3R,4S)-5-(benzenesulfonyl)-7-methoxy-4-(4-methoxyphenyl)-3,10-dimethyl-9-phenyl-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one
CID 5314185
2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
CID 101487948
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342
(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
[1-(benzenesulfonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 1438179
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide
CID 15326329

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)aziridin-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2R,3R)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)aziridin-2-yl]-2,2-dimethylpropan-1-one (CID 134845785) is 1-[(2R,3R)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)aziridin-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2R,3R)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)aziridin-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2R,3R)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)aziridin-2-yl]-2,2-dimethylpropan-1-one is COc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[(2R,3R)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)aziridin-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is YAPSZKUIPKRBHR-FYQIFJIOSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-20(2,3)19(22)18-17(14-10-12-15(25-4)13-11-14)21(18)26(23,24)16-8-6-5-7-9-16/h5-13,17-18H,1-4H3/t17-,18-,21?/m1/s1.
What are the key properties of 1-[(2R,3R)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)aziridin-2-yl]-2,2-dimethylpropan-1-one?
1-[(2R,3R)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)aziridin-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 373.47 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)aziridin-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 134845785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).