3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]prop-2-enamide

C20H22N2O4S — CID 55663005

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
SMILESCC(NC(=O)C=Cc1ccc2c(c1)CCO2)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C20H22N2O4S/c1-14(16-4-3-5-18(13-16)22-27(2,24)25)21-20(23)9-7-15-6-8-19-17(12-15)10-11-26-19/h3-9,12-14,22H,10-11H2,1-2H3,(H,21,23)
InChIKeyNSQVUGNJSGQKIC-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.88
Rot. Bonds6

About 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]prop-2-enamide

3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]prop-2-enamide (PubChem CID 55663005) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
PubChem CID55663005
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
SMILESCC(NC(=O)C=Cc1ccc2c(c1)CCO2)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C20H22N2O4S/c1-14(16-4-3-5-18(13-16)22-27(2,24)25)21-20(23)9-7-15-6-8-19-17(12-15)10-11-26-19/h3-9,12-14,22H,10-11H2,1-2H3,(H,21,23)
InChIKeyNSQVUGNJSGQKIC-UHFFFAOYSA-N
XLogP2.88
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]prop-2-enamide with MolForge

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Related Compounds

(E)-N-[1-(3-acetamidophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 55581004
(E)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 22605662
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(methanesulfonamido)phenyl]prop-2-enamide
CID 35368829
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 55611478
(Z)-N-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 94109760
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-phenylprop-2-enamide
CID 17460201
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide
CID 24586730
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1-hydroxyethyl)phenyl]prop-2-enamide
CID 110904699
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-methylphenyl)methyl]prop-2-enamide
CID 34166778
(2R)-2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822740
2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid
CID 61242573
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 33314257

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]prop-2-enamide (CID 55663005) is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]prop-2-enamide is CC(NC(=O)C=Cc1ccc2c(c1)CCO2)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?
The InChIKey is NSQVUGNJSGQKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-14(16-4-3-5-18(13-16)22-27(2,24)25)21-20(23)9-7-15-6-8-19-17(12-15)10-11-26-19/h3-9,12-14,22H,10-11H2,1-2H3,(H,21,23).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?
3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]prop-2-enamide has a molecular weight of 386.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 55663005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).