(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide

C22H23NO4S — CID 51247281

IUPAC(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
SMILESCCc1oc2ccccc2c1/C=C/C(=O)NC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H23NO4S/c1-4-20-19(18-7-5-6-8-21(18)27-20)13-14-22(24)23-15(2)16-9-11-17(12-10-16)28(3,25)26/h5-15H,4H2,1-3H3,(H,23,24)/b14-13+
InChIKeyBUEOZWAEZAJPEB-BUHFOSPRSA-N
MW397.50 g/mol
LogP4.29
Rot. Bonds6

About (E)-3-(2-ethyl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide

(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide (PubChem CID 51247281) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is (E)-3-(2-ethyl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
PubChem CID51247281
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
SMILESCCc1oc2ccccc2c1/C=C/C(=O)NC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H23NO4S/c1-4-20-19(18-7-5-6-8-21(18)27-20)13-14-22(24)23-15(2)16-9-11-17(12-10-16)28(3,25)26/h5-15H,4H2,1-3H3,(H,23,24)/b14-13+
InChIKeyBUEOZWAEZAJPEB-BUHFOSPRSA-N
XLogP4.29
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-naphthalen-1-ylprop-2-enamide
CID 51313535
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-propylprop-2-enamide
CID 46532048
methyl (2S)-2-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9085116
(E)-N-(4-acetamidophenyl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide
CID 26273248
3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 51247168
(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide
CID 47120041
methyl N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]carbamate
CID 55804926
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(3-hydroxypropyl)prop-2-enamide
CID 78823120
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 26687668
(E)-3-(3-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
CID 51247103
(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 134047995
N'-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-4-fluorobenzohydrazide
CID 8870811

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethyl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-ethyl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide (CID 51247281) is (E)-3-(2-ethyl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-ethyl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-ethyl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide is CCc1oc2ccccc2c1/C=C/C(=O)NC(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (E)-3-(2-ethyl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide?
The InChIKey is BUEOZWAEZAJPEB-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-4-20-19(18-7-5-6-8-21(18)27-20)13-14-22(24)23-15(2)16-9-11-17(12-10-16)28(3,25)26/h5-15H,4H2,1-3H3,(H,23,24)/b14-13+.
What are the key properties of (E)-3-(2-ethyl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide?
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide has a molecular weight of 397.50 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethyl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 51247281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).