diethylamino 1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine-2-carboxylate

C22H26N2O4S — CID 134924612

IUPACdiethylamino 1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine-2-carboxylate
SMILESCCN(CC)OC(=O)C1C(/C=C/c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H26N2O4S/c1-4-23(5-2)28-22(25)21-20(16-13-18-9-7-6-8-10-18)24(21)29(26,27)19-14-11-17(3)12-15-19/h6-16,20-21H,4-5H2,1-3H3/b16-13+
InChIKeyMOXMSEHXWUKWTA-DTQAZKPQSA-N
MW414.53 g/mol
LogP3.25
Rot. Bonds8

About diethylamino 1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine-2-carboxylate

diethylamino 1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine-2-carboxylate (PubChem CID 134924612) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is diethylamino 1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine-2-carboxylate.

Molecular Properties

Compound Namediethylamino 1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine-2-carboxylate
PubChem CID134924612
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Namediethylamino 1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine-2-carboxylate
SMILESCCN(CC)OC(=O)C1C(/C=C/c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H26N2O4S/c1-4-23(5-2)28-22(25)21-20(16-13-18-9-7-6-8-10-18)24(21)29(26,27)19-14-11-17(3)12-15-19/h6-16,20-21H,4-5H2,1-3H3/b16-13+
InChIKeyMOXMSEHXWUKWTA-DTQAZKPQSA-N
XLogP3.25
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine
CID 15252099
(2R,3R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine
CID 177413150
(2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole
CID 134926258
ethyl (E)-2-[(2S,3R)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-3-phenylprop-2-enoate
CID 177447242
(3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine
CID 51033124
[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 134883970
ethyl (E)-3-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]prop-2-enoate
CID 102342020
ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11036160
5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]piperidine
CID 102436377
(3R,4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3-[(Z)-2-phenylethenyl]azetidin-2-one
CID 102167394
[(E)-2-phenylethenyl] 4-methylbenzenesulfonate
CID 42643365
[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol
CID 11334708

Frequently Asked Questions

What is the IUPAC name of diethylamino 1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine-2-carboxylate?
The IUPAC name of diethylamino 1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine-2-carboxylate (CID 134924612) is diethylamino 1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine-2-carboxylate.
What is the SMILES notation for diethylamino 1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine-2-carboxylate?
The canonical SMILES for diethylamino 1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine-2-carboxylate is CCN(CC)OC(=O)C1C(/C=C/c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethylamino 1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine-2-carboxylate?
The InChIKey is MOXMSEHXWUKWTA-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-4-23(5-2)28-22(25)21-20(16-13-18-9-7-6-8-10-18)24(21)29(26,27)19-14-11-17(3)12-15-19/h6-16,20-21H,4-5H2,1-3H3/b16-13+.
What are the key properties of diethylamino 1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine-2-carboxylate?
diethylamino 1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine-2-carboxylate has a molecular weight of 414.53 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethylamino 1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine-2-carboxylate is sourced from PubChem (CID 134924612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).