2-[(2S,3R)-1-(benzenesulfonyl)-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole

C20H22N2O3S — CID 102510446

IUPAC2-[(2S,3R)-1-(benzenesulfonyl)-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC([C@]2(C)[C@@H](c3ccccc3)N2S(=O)(=O)c2ccccc2)=N1
InChIInChI=1S/C20H22N2O3S/c1-19(2)14-25-18(21-19)20(3)17(15-10-6-4-7-11-15)22(20)26(23,24)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3/t17-,20+,22?/m1/s1
InChIKeyHMDANGFCKYNTRV-QIFHVCNWSA-N
MW370.47 g/mol
LogP3.40
Rot. Bonds4

About 2-[(2S,3R)-1-(benzenesulfonyl)-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole

2-[(2S,3R)-1-(benzenesulfonyl)-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 102510446) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-[(2S,3R)-1-(benzenesulfonyl)-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[(2S,3R)-1-(benzenesulfonyl)-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID102510446
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name2-[(2S,3R)-1-(benzenesulfonyl)-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC([C@]2(C)[C@@H](c3ccccc3)N2S(=O)(=O)c2ccccc2)=N1
InChIInChI=1S/C20H22N2O3S/c1-19(2)14-25-18(21-19)20(3)17(15-10-6-4-7-11-15)22(20)26(23,24)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3/t17-,20+,22?/m1/s1
InChIKeyHMDANGFCKYNTRV-QIFHVCNWSA-N
XLogP3.40
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.40
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

4,4-dimethyl-2-[(2R,3S)-2-methyl-3-phenyl-1-[(1R)-1-phenylethyl]aziridin-2-yl]-5H-1,3-oxazole
CID 101334205
2-[(2S,3R)-3-deuterio-1-diphenylphosphoryl-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 102209401
(2S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 58434618
1-(benzenesulfonyl)-2-phenylaziridine
CID 576325
(2R,5R)-1-(benzenesulfonyl)-2-methyl-5-phenylpyrrolidine
CID 59100228
(3R)-2-(benzenesulfonyl)-3-phenyloxaziridine
CID 10923301
(2R,6S)-1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 726586
1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 3127957
(5S,10S)-9-(4-methylphenyl)sulfonyl-10-phenyl-1-oxa-9-azaspiro[4.5]deca-3,6-diene
CID 11405951
1-(benzenesulfonyl)-2,5,5-trimethylpiperidine
CID 24799740
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792
(2S)-1-(benzenesulfonyl)-2-methylazetidine
CID 174287686

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-1-(benzenesulfonyl)-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[(2S,3R)-1-(benzenesulfonyl)-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole (CID 102510446) is 2-[(2S,3R)-1-(benzenesulfonyl)-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[(2S,3R)-1-(benzenesulfonyl)-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[(2S,3R)-1-(benzenesulfonyl)-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC([C@]2(C)[C@@H](c3ccccc3)N2S(=O)(=O)c2ccccc2)=N1.
What is the InChIKey of 2-[(2S,3R)-1-(benzenesulfonyl)-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is HMDANGFCKYNTRV-QIFHVCNWSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-19(2)14-25-18(21-19)20(3)17(15-10-6-4-7-11-15)22(20)26(23,24)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3/t17-,20+,22?/m1/s1.
What are the key properties of 2-[(2S,3R)-1-(benzenesulfonyl)-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
2-[(2S,3R)-1-(benzenesulfonyl)-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 370.47 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-1-(benzenesulfonyl)-2-methyl-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 102510446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).