(2E)-2-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)azetidin-2-ylidene]-1-phenylethanone

C26H24N2O5S — CID 25135745

IUPAC(2E)-2-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)azetidin-2-ylidene]-1-phenylethanone
SMILESCC[C@H]1/C(=C\C(=O)c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H24N2O5S/c1-3-23-24(17-25(29)19-8-5-4-6-9-19)27(34(32,33)22-14-12-18(2)13-15-22)26(23)20-10-7-11-21(16-20)28(30)31/h4-17,23,26H,3H2,1-2H3/b24-17+/t23-,26+/m0/s1
InChIKeyUPZYPPQEWBYYES-PRMNMRSISA-N
MW476.55 g/mol
LogP5.44
Rot. Bonds7

About (2E)-2-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)azetidin-2-ylidene]-1-phenylethanone

(2E)-2-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)azetidin-2-ylidene]-1-phenylethanone (PubChem CID 25135745) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is (2E)-2-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)azetidin-2-ylidene]-1-phenylethanone.

Molecular Properties

Compound Name(2E)-2-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)azetidin-2-ylidene]-1-phenylethanone
PubChem CID25135745
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name(2E)-2-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)azetidin-2-ylidene]-1-phenylethanone
SMILESCC[C@H]1/C(=C\C(=O)c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H24N2O5S/c1-3-23-24(17-25(29)19-8-5-4-6-9-19)27(34(32,33)22-14-12-18(2)13-15-22)26(23)20-10-7-11-21(16-20)28(30)31/h4-17,23,26H,3H2,1-2H3/b24-17+/t23-,26+/m0/s1
InChIKeyUPZYPPQEWBYYES-PRMNMRSISA-N
XLogP5.44
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1E)-1-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]pentan-2-one
CID 25135336
methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 11888372
tert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12964596
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
[(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]methyl 4-nitrobenzoate
CID 139093469
(4E,5S)-1-hexadecyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98381078
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 6961548
(4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98329861
4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide
CID 15996544
dimethyl (2R,6S)-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 24774527
[(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1420169
(2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16655575

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)azetidin-2-ylidene]-1-phenylethanone?
The IUPAC name of (2E)-2-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)azetidin-2-ylidene]-1-phenylethanone (CID 25135745) is (2E)-2-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)azetidin-2-ylidene]-1-phenylethanone.
What is the SMILES notation for (2E)-2-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)azetidin-2-ylidene]-1-phenylethanone?
The canonical SMILES for (2E)-2-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)azetidin-2-ylidene]-1-phenylethanone is CC[C@H]1/C(=C\C(=O)c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2E)-2-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)azetidin-2-ylidene]-1-phenylethanone?
The InChIKey is UPZYPPQEWBYYES-PRMNMRSISA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-3-23-24(17-25(29)19-8-5-4-6-9-19)27(34(32,33)22-14-12-18(2)13-15-22)26(23)20-10-7-11-21(16-20)28(30)31/h4-17,23,26H,3H2,1-2H3/b24-17+/t23-,26+/m0/s1.
What are the key properties of (2E)-2-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)azetidin-2-ylidene]-1-phenylethanone?
(2E)-2-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)azetidin-2-ylidene]-1-phenylethanone has a molecular weight of 476.55 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)azetidin-2-ylidene]-1-phenylethanone is sourced from PubChem (CID 25135745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).