(2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine

C12H17NO2S — CID 165347301

IUPAC(2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine
SMILESCC[C@@H]1[C@@H](CC)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H17NO2S/c1-3-11-12(4-2)13(11)16(14,15)10-8-6-5-7-9-10/h5-9,11-12H,3-4H2,1-2H3/t11-,12-/m1/s1
InChIKeyDMDCMPFIIJIYQK-VXGBXAGGSA-N
MW239.34 g/mol
LogP2.25
Rot. Bonds4

About (2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine

(2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine (PubChem CID 165347301) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is (2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine.

Molecular Properties

Compound Name(2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine
PubChem CID165347301
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name(2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine
SMILESCC[C@@H]1[C@@H](CC)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H17NO2S/c1-3-11-12(4-2)13(11)16(14,15)10-8-6-5-7-9-10/h5-9,11-12H,3-4H2,1-2H3/t11-,12-/m1/s1
InChIKeyDMDCMPFIIJIYQK-VXGBXAGGSA-N
XLogP2.25
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.25
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)-1-(benzenesulfonyl)-2-ethylaziridine
CID 22957230
2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol
CID 102091018
[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 134883970
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 3127957
(2R,6S)-1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 726586
9-(benzenesulfonyl)-4,5-dibromo-9-azabicyclo[6.1.0]nonane
CID 56688951
3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931
(3aR,6S,6aR)-5-(benzenesulfonyl)-1-(4-bromophenyl)-6-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole
CID 139071908
[4-(benzenesulfonyl)-6-ethylpiperazin-2-yl]methanediol
CID 142841051
1-(benzenesulfonyl)-3-fluoroazetidine
CID 141433694
1-(benzenesulfonyl)-2,5-dibromopyrrole
CID 71523732

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine?
The IUPAC name of (2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine (CID 165347301) is (2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine.
What is the SMILES notation for (2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine?
The canonical SMILES for (2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine is CC[C@@H]1[C@@H](CC)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine?
The InChIKey is DMDCMPFIIJIYQK-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-3-11-12(4-2)13(11)16(14,15)10-8-6-5-7-9-10/h5-9,11-12H,3-4H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine?
(2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine has a molecular weight of 239.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine is sourced from PubChem (CID 165347301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).