(1E)-1-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]pentan-2-one

C23H27NO3S — CID 25135336

IUPAC(1E)-1-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]pentan-2-one
SMILESCCCC(=O)/C=C1\[C@H](CC)[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H27NO3S/c1-4-9-19(25)16-22-21(5-2)23(18-10-7-6-8-11-18)24(22)28(26,27)20-14-12-17(3)13-15-20/h6-8,10-16,21,23H,4-5,9H2,1-3H3/b22-16+/t21-,23+/m0/s1
InChIKeyLHINUJBPRCGFGD-NETZJVHVSA-N
MW397.54 g/mol
LogP5.02
Rot. Bonds7

About (1E)-1-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]pentan-2-one

(1E)-1-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]pentan-2-one (PubChem CID 25135336) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is (1E)-1-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]pentan-2-one.

Molecular Properties

Compound Name(1E)-1-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]pentan-2-one
PubChem CID25135336
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name(1E)-1-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]pentan-2-one
SMILESCCCC(=O)/C=C1\[C@H](CC)[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H27NO3S/c1-4-9-19(25)16-22-21(5-2)23(18-10-7-6-8-11-18)24(22)28(26,27)20-14-12-17(3)13-15-20/h6-8,10-16,21,23H,4-5,9H2,1-3H3/b22-16+/t21-,23+/m0/s1
InChIKeyLHINUJBPRCGFGD-NETZJVHVSA-N
XLogP5.02
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)azetidin-2-ylidene]-1-phenylethanone
CID 25135745
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide
CID 15326329
(3R,4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3-[(Z)-2-phenylethenyl]azetidin-2-one
CID 102167394
(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 134884122
(2S,3S,4S)-3,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-dihydro-2H-quinoline
CID 132969567
(2S,4R)-3-[(1S)-1-(4-methylphenyl)propyl]-1-(4-methylphenyl)sulfonyl-2,4-diphenylazetidine
CID 46210687
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-4,5-dipropylimidazolidin-2-one
CID 162400217
(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine
CID 134953521
2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one
CID 10066920
1-(4-methylphenyl)sulfonyl-2-phenyl-2H-quinoline
CID 10618601
(2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 10950521
(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-[1]benzofuro[3,2-b]pyridin-2-ol
CID 132537509

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]pentan-2-one?
The IUPAC name of (1E)-1-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]pentan-2-one (CID 25135336) is (1E)-1-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]pentan-2-one.
What is the SMILES notation for (1E)-1-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]pentan-2-one?
The canonical SMILES for (1E)-1-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]pentan-2-one is CCCC(=O)/C=C1\[C@H](CC)[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1E)-1-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]pentan-2-one?
The InChIKey is LHINUJBPRCGFGD-NETZJVHVSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-4-9-19(25)16-22-21(5-2)23(18-10-7-6-8-11-18)24(22)28(26,27)20-14-12-17(3)13-15-20/h6-8,10-16,21,23H,4-5,9H2,1-3H3/b22-16+/t21-,23+/m0/s1.
What are the key properties of (1E)-1-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]pentan-2-one?
(1E)-1-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]pentan-2-one has a molecular weight of 397.54 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]pentan-2-one is sourced from PubChem (CID 25135336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).