(2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine

C13H18BrNO2S — CID 101216850

IUPAC(2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine
SMILESCCC[C@@H](Br)[C@H]1CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18BrNO2S/c1-3-4-12(14)13-9-15(13)18(16,17)11-7-5-10(2)6-8-11/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13-,15?/m1/s1
InChIKeyPRDNOFUEIMUIRA-HCYNLOQUSA-N
MW332.26 g/mol
LogP2.93
Rot. Bonds5

About (2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine

(2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine (PubChem CID 101216850) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine.

Molecular Properties

Compound Name(2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine
PubChem CID101216850
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name(2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine
SMILESCCC[C@@H](Br)[C@H]1CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18BrNO2S/c1-3-4-12(14)13-9-15(13)18(16,17)11-7-5-10(2)6-8-11/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13-,15?/m1/s1
InChIKeyPRDNOFUEIMUIRA-HCYNLOQUSA-N
XLogP2.93
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine
CID 59088200
(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
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101168163
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine
CID 2844836
4-(1-bromo-4-chlorobutyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 102114064
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine?
The IUPAC name of (2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine (CID 101216850) is (2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine.
What is the SMILES notation for (2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine?
The canonical SMILES for (2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine is CCC[C@@H](Br)[C@H]1CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine?
The InChIKey is PRDNOFUEIMUIRA-HCYNLOQUSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-3-4-12(14)13-9-15(13)18(16,17)11-7-5-10(2)6-8-11/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13-,15?/m1/s1.
What are the key properties of (2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine?
(2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine has a molecular weight of 332.26 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine is sourced from PubChem (CID 101216850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).