N-(2-phenylethyl)-5-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylfuran-2-carboxamide

C19H21N3O5S — CID 89236617

IUPACN-(2-phenylethyl)-5-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylfuran-2-carboxamide
SMILESC=CC(=O)NC1CN(S(=O)(=O)c2ccc(C(=O)NCCc3ccccc3)o2)C1
InChIInChI=1S/C19H21N3O5S/c1-2-17(23)21-15-12-22(13-15)28(25,26)18-9-8-16(27-18)19(24)20-11-10-14-6-4-3-5-7-14/h2-9,15H,1,10-13H2,(H,20,24)(H,21,23)
InChIKeyZPFWXGBCKAGCLK-UHFFFAOYSA-N
MW403.46 g/mol
LogP0.93
Rot. Bonds8

About N-(2-phenylethyl)-5-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylfuran-2-carboxamide

N-(2-phenylethyl)-5-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylfuran-2-carboxamide (PubChem CID 89236617) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-(2-phenylethyl)-5-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylfuran-2-carboxamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-5-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylfuran-2-carboxamide
PubChem CID89236617
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC NameN-(2-phenylethyl)-5-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylfuran-2-carboxamide
SMILESC=CC(=O)NC1CN(S(=O)(=O)c2ccc(C(=O)NCCc3ccccc3)o2)C1
InChIInChI=1S/C19H21N3O5S/c1-2-17(23)21-15-12-22(13-15)28(25,26)18-9-8-16(27-18)19(24)20-11-10-14-6-4-3-5-7-14/h2-9,15H,1,10-13H2,(H,20,24)(H,21,23)
InChIKeyZPFWXGBCKAGCLK-UHFFFAOYSA-N
XLogP0.93
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-2-carboxamide
CID 89238955
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464
N-(2-phenylethyl)-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
CID 89237968
N-[2-(4-phenylphenyl)ethyl]-4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89238762
N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89236369
2-fluoro-N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 86674087
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxamide
CID 89238552
5-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-3-carboxamide
CID 89237593
N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89237765
2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
CID 89238408
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]benzamide
CID 89236945
N-[1-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]azetidin-3-yl]prop-2-enamide
CID 89236641

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-5-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylfuran-2-carboxamide?
The IUPAC name of N-(2-phenylethyl)-5-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylfuran-2-carboxamide (CID 89236617) is N-(2-phenylethyl)-5-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylfuran-2-carboxamide.
What is the SMILES notation for N-(2-phenylethyl)-5-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylfuran-2-carboxamide?
The canonical SMILES for N-(2-phenylethyl)-5-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylfuran-2-carboxamide is C=CC(=O)NC1CN(S(=O)(=O)c2ccc(C(=O)NCCc3ccccc3)o2)C1.
What is the InChIKey of N-(2-phenylethyl)-5-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylfuran-2-carboxamide?
The InChIKey is ZPFWXGBCKAGCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-2-17(23)21-15-12-22(13-15)28(25,26)18-9-8-16(27-18)19(24)20-11-10-14-6-4-3-5-7-14/h2-9,15H,1,10-13H2,(H,20,24)(H,21,23).
What are the key properties of N-(2-phenylethyl)-5-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylfuran-2-carboxamide?
N-(2-phenylethyl)-5-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylfuran-2-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-5-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylfuran-2-carboxamide is sourced from PubChem (CID 89236617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).