(E)-3-[4-(cyanomethoxy)phenyl]-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]prop-2-enamide

C21H21N3O5S — CID 75392291

IUPAC(E)-3-[4-(cyanomethoxy)phenyl]-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]prop-2-enamide
SMILESCOc1ccc(S(=O)(=O)N2CC(NC(=O)/C=C/c3ccc(OCC#N)cc3)C2)cc1
InChIInChI=1S/C21H21N3O5S/c1-28-18-7-9-20(10-8-18)30(26,27)24-14-17(15-24)23-21(25)11-4-16-2-5-19(6-3-16)29-13-12-22/h2-11,17H,13-15H2,1H3,(H,23,25)/b11-4+
InChIKeyBSMPSPUWHAXGAK-NYYWCZLTSA-N
MW427.48 g/mol
LogP1.80
Rot. Bonds8

About (E)-3-[4-(cyanomethoxy)phenyl]-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]prop-2-enamide

(E)-3-[4-(cyanomethoxy)phenyl]-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]prop-2-enamide (PubChem CID 75392291) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)phenyl]-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)phenyl]-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]prop-2-enamide
PubChem CID75392291
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name(E)-3-[4-(cyanomethoxy)phenyl]-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]prop-2-enamide
SMILESCOc1ccc(S(=O)(=O)N2CC(NC(=O)/C=C/c3ccc(OCC#N)cc3)C2)cc1
InChIInChI=1S/C21H21N3O5S/c1-28-18-7-9-20(10-8-18)30(26,27)24-14-17(15-24)23-21(25)11-4-16-2-5-19(6-3-16)29-13-12-22/h2-11,17H,13-15H2,1H3,(H,23,25)/b11-4+
InChIKeyBSMPSPUWHAXGAK-NYYWCZLTSA-N
XLogP1.80
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(cyanomethoxy)phenyl]-N-(1-propylsulfonylpiperidin-4-yl)prop-2-enamide
CID 55706212
(E)-3-[4-(cyanomethoxy)phenyl]-N-[2-(4-methoxyphenoxy)ethyl]prop-2-enamide
CID 27174006
(E)-N-cyclopropyl-3-(4-methoxyphenyl)prop-2-enamide
CID 874267
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 26734981
(E)-3-(4-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1363250
N-(3-hydroxycyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 77104857
(E)-3-(4-methoxyphenyl)-N-[(3S)-piperidin-3-yl]prop-2-enamide
CID 103866686
(E)-3-(4-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6211762
methyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate
CID 30873433
methyl 1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidine-4-carboxylate
CID 78779940
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 78780303

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]prop-2-enamide (CID 75392291) is (E)-3-[4-(cyanomethoxy)phenyl]-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)phenyl]-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)phenyl]-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]prop-2-enamide is COc1ccc(S(=O)(=O)N2CC(NC(=O)/C=C/c3ccc(OCC#N)cc3)C2)cc1.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)phenyl]-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]prop-2-enamide?
The InChIKey is BSMPSPUWHAXGAK-NYYWCZLTSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-28-18-7-9-20(10-8-18)30(26,27)24-14-17(15-24)23-21(25)11-4-16-2-5-19(6-3-16)29-13-12-22/h2-11,17H,13-15H2,1H3,(H,23,25)/b11-4+.
What are the key properties of (E)-3-[4-(cyanomethoxy)phenyl]-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]prop-2-enamide?
(E)-3-[4-(cyanomethoxy)phenyl]-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]prop-2-enamide has a molecular weight of 427.48 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)phenyl]-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]prop-2-enamide is sourced from PubChem (CID 75392291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).