(2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine

C13H19NO2S — CID 59088200

IUPAC(2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine
SMILESCC[C@H](C)[C@@H]1CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO2S/c1-4-11(3)13-9-14(13)17(15,16)12-7-5-10(2)6-8-12/h5-8,11,13H,4,9H2,1-3H3/t11-,13-,14?/m0/s1
InChIKeyODVHXHDERUNNSD-ULVQEXTCSA-N
MW253.37 g/mol
LogP2.41
Rot. Bonds4

About (2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine

(2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine (PubChem CID 59088200) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is (2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine.

Molecular Properties

Compound Name(2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine
PubChem CID59088200
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name(2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine
SMILESCC[C@H](C)[C@@H]1CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO2S/c1-4-11(3)13-9-14(13)17(15,16)12-7-5-10(2)6-8-12/h5-8,11,13H,4,9H2,1-3H3/t11-,13-,14?/m0/s1
InChIKeyODVHXHDERUNNSD-ULVQEXTCSA-N
XLogP2.41
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine
CID 101216850
(2S)-1-(4-methylphenyl)sulfonyl-2-[(1R,2R)-2-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-1,2-di(propan-2-yloxy)ethyl]aziridine
CID 102287943
1-(4-methylphenyl)sulfonyl-2-(1,1,1-trifluoropropan-2-yl)aziridine
CID 155605857
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101168163
(2R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-[(2S)-octan-2-yl]piperazine
CID 162408468
4-methyl-1-(4-methylphenyl)sulfonyl-3-methylsulfonyl-2-propan-2-ylimidazolidine
CID 17371171
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine
CID 2844836
1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one
CID 102598880

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine?
The IUPAC name of (2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine (CID 59088200) is (2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine.
What is the SMILES notation for (2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine?
The canonical SMILES for (2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine is CC[C@H](C)[C@@H]1CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine?
The InChIKey is ODVHXHDERUNNSD-ULVQEXTCSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-4-11(3)13-9-14(13)17(15,16)12-7-5-10(2)6-8-12/h5-8,11,13H,4,9H2,1-3H3/t11-,13-,14?/m0/s1.
What are the key properties of (2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine?
(2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine has a molecular weight of 253.37 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine is sourced from PubChem (CID 59088200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).