(2S,3R)-2-diethoxyphosphoryl-3-ethyl-1-(4-methylphenyl)sulfonylaziridine

C15H24NO5PS — CID 15473727

IUPAC(2S,3R)-2-diethoxyphosphoryl-3-ethyl-1-(4-methylphenyl)sulfonylaziridine
SMILESCCOP(=O)(OCC)[C@H]1[C@@H](CC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H24NO5PS/c1-5-14-15(22(17,20-6-2)21-7-3)16(14)23(18,19)13-10-8-12(4)9-11-13/h8-11,14-15H,5-7H2,1-4H3/t14-,15+,16?/m1/s1
InChIKeyQEEMISWUHLPCEE-YSPPHNQVSA-N
MW361.40 g/mol
LogP3.37
Rot. Bonds8

About (2S,3R)-2-diethoxyphosphoryl-3-ethyl-1-(4-methylphenyl)sulfonylaziridine

(2S,3R)-2-diethoxyphosphoryl-3-ethyl-1-(4-methylphenyl)sulfonylaziridine (PubChem CID 15473727) has the molecular formula C15H24NO5PS and a molecular weight of 361.40 g/mol. Its IUPAC name is (2S,3R)-2-diethoxyphosphoryl-3-ethyl-1-(4-methylphenyl)sulfonylaziridine.

Molecular Properties

Compound Name(2S,3R)-2-diethoxyphosphoryl-3-ethyl-1-(4-methylphenyl)sulfonylaziridine
PubChem CID15473727
Molecular FormulaC15H24NO5PS
Molecular Weight361.40 g/mol
Exact Mass361.11
IUPAC Name(2S,3R)-2-diethoxyphosphoryl-3-ethyl-1-(4-methylphenyl)sulfonylaziridine
SMILESCCOP(=O)(OCC)[C@H]1[C@@H](CC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H24NO5PS/c1-5-14-15(22(17,20-6-2)21-7-3)16(14)23(18,19)13-10-8-12(4)9-11-13/h8-11,14-15H,5-7H2,1-4H3/t14-,15+,16?/m1/s1
InChIKeyQEEMISWUHLPCEE-YSPPHNQVSA-N
XLogP3.37
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol
CID 102091018
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
2-(benzenesulfonyl)-1-diethoxyphosphoryl-1H-isoquinoline
CID 15273064
[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol
CID 11334708
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine
CID 7173720
[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 134883970
1,4-bis(diethoxyphosphorylmethyl)-7-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 22889149
2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine
CID 2844836
(2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine
CID 165347301
1-(1-diethoxyphosphorylethenylsulfonyl)-4-methylbenzene
CID 23421835

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-diethoxyphosphoryl-3-ethyl-1-(4-methylphenyl)sulfonylaziridine?
The IUPAC name of (2S,3R)-2-diethoxyphosphoryl-3-ethyl-1-(4-methylphenyl)sulfonylaziridine (CID 15473727) is (2S,3R)-2-diethoxyphosphoryl-3-ethyl-1-(4-methylphenyl)sulfonylaziridine.
What is the SMILES notation for (2S,3R)-2-diethoxyphosphoryl-3-ethyl-1-(4-methylphenyl)sulfonylaziridine?
The canonical SMILES for (2S,3R)-2-diethoxyphosphoryl-3-ethyl-1-(4-methylphenyl)sulfonylaziridine is CCOP(=O)(OCC)[C@H]1[C@@H](CC)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S,3R)-2-diethoxyphosphoryl-3-ethyl-1-(4-methylphenyl)sulfonylaziridine?
The InChIKey is QEEMISWUHLPCEE-YSPPHNQVSA-N. The full InChI is InChI=1S/C15H24NO5PS/c1-5-14-15(22(17,20-6-2)21-7-3)16(14)23(18,19)13-10-8-12(4)9-11-13/h8-11,14-15H,5-7H2,1-4H3/t14-,15+,16?/m1/s1.
What are the key properties of (2S,3R)-2-diethoxyphosphoryl-3-ethyl-1-(4-methylphenyl)sulfonylaziridine?
(2S,3R)-2-diethoxyphosphoryl-3-ethyl-1-(4-methylphenyl)sulfonylaziridine has a molecular weight of 361.40 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-diethoxyphosphoryl-3-ethyl-1-(4-methylphenyl)sulfonylaziridine is sourced from PubChem (CID 15473727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).