(E)-N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide

C22H26N2O5S — CID 43000158

IUPAC(E)-N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
SMILESCCOc1cc2c(cc1/C=C/C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)OC(C)C2
InChIInChI=1S/C22H26N2O5S/c1-5-28-20-13-17-11-15(2)29-21(17)12-16(20)9-10-22(25)23-18-7-6-8-19(14-18)30(26,27)24(3)4/h6-10,12-15H,5,11H2,1-4H3,(H,23,25)/b10-9+
InChIKeyRYZKVEMQRSPJIU-MDZDMXLPSA-N
MW430.53 g/mol
LogP3.31
Rot. Bonds7

About (E)-N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide

(E)-N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide (PubChem CID 43000158) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is (E)-N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
PubChem CID43000158
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name(E)-N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
SMILESCCOc1cc2c(cc1/C=C/C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)OC(C)C2
InChIInChI=1S/C22H26N2O5S/c1-5-28-20-13-17-11-15(2)29-21(17)12-16(20)9-10-22(25)23-18-7-6-8-19(14-18)30(26,27)24(3)4/h6-10,12-15H,5,11H2,1-4H3,(H,23,25)/b10-9+
InChIKeyRYZKVEMQRSPJIU-MDZDMXLPSA-N
XLogP3.31
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 43000049
(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 9410925
(E)-N-(3,4-dimethoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999490
(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methyl-3-sulfamoylphenyl)prop-2-enamide
CID 9141248
(E)-N-(4-acetylphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999458
(E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide
CID 9096781
(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide
CID 55395246
(E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999789
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-ethylprop-2-enamide
CID 75266200
(E)-N-(5-acetamido-2-methoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999528
5-[3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoylamino]-2-methyl-N-propan-2-ylbenzamide
CID 72689351
N-[2-(dimethylamino)-2-phenylethyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 76858989

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide (CID 43000158) is (E)-N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide is CCOc1cc2c(cc1/C=C/C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)OC(C)C2.
What is the InChIKey of (E)-N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide?
The InChIKey is RYZKVEMQRSPJIU-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-5-28-20-13-17-11-15(2)29-21(17)12-16(20)9-10-22(25)23-18-7-6-8-19(14-18)30(26,27)24(3)4/h6-10,12-15H,5,11H2,1-4H3,(H,23,25)/b10-9+.
What are the key properties of (E)-N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide?
(E)-N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide has a molecular weight of 430.53 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide is sourced from PubChem (CID 43000158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).