(E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]-N-[1-(2,4,5-trimethylphenyl)ethyl]prop-2-enamide

C21H28N2O4S — CID 43906879

IUPAC(E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]-N-[1-(2,4,5-trimethylphenyl)ethyl]prop-2-enamide
SMILESCc1cc(C)c(C(C)NC(=O)/C=C/c2ccc(CN(C)S(C)(=O)=O)o2)cc1C
InChIInChI=1S/C21H28N2O4S/c1-14-11-16(3)20(12-15(14)2)17(4)22-21(24)10-9-18-7-8-19(27-18)13-23(5)28(6,25)26/h7-12,17H,13H2,1-6H3,(H,22,24)/b10-9+
InChIKeyQYEUAPDWNGYGMM-MDZDMXLPSA-N
MW404.53 g/mol
LogP3.49
Rot. Bonds7

About (E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]-N-[1-(2,4,5-trimethylphenyl)ethyl]prop-2-enamide

(E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]-N-[1-(2,4,5-trimethylphenyl)ethyl]prop-2-enamide (PubChem CID 43906879) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is (E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]-N-[1-(2,4,5-trimethylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]-N-[1-(2,4,5-trimethylphenyl)ethyl]prop-2-enamide
PubChem CID43906879
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name(E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]-N-[1-(2,4,5-trimethylphenyl)ethyl]prop-2-enamide
SMILESCc1cc(C)c(C(C)NC(=O)/C=C/c2ccc(CN(C)S(C)(=O)=O)o2)cc1C
InChIInChI=1S/C21H28N2O4S/c1-14-11-16(3)20(12-15(14)2)17(4)22-21(24)10-9-18-7-8-19(27-18)13-23(5)28(6,25)26/h7-12,17H,13H2,1-6H3,(H,22,24)/b10-9+
InChIKeyQYEUAPDWNGYGMM-MDZDMXLPSA-N
XLogP3.49
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.49
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)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 92671335
(E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enoic acid
CID 44754698
(E)-N-cycloheptyl-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
CID 92671299
(E)-N-(2,5-dichlorophenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
CID 92671353
2-[methyl(methylsulfonyl)amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30464802
(E)-N-(1,3-benzodioxol-5-yl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
CID 92671378
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
CID 92671416
(E)-N-(5-chloro-2-methoxyphenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
CID 92671381
(E)-3-(2,6-dimethoxyphenyl)-N-[1-(2,4,5-trimethylphenyl)ethyl]prop-2-enamide
CID 43906876
(E)-3-(4-fluorophenyl)-N-[1-(2,4,5-trimethylphenyl)ethyl]prop-2-enamide
CID 133217649
[(E)-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]methylideneamino]urea
CID 133225233
[(Z)-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]methylideneamino]thiourea
CID 99972923

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]-N-[1-(2,4,5-trimethylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]-N-[1-(2,4,5-trimethylphenyl)ethyl]prop-2-enamide (CID 43906879) is (E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]-N-[1-(2,4,5-trimethylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]-N-[1-(2,4,5-trimethylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]-N-[1-(2,4,5-trimethylphenyl)ethyl]prop-2-enamide is Cc1cc(C)c(C(C)NC(=O)/C=C/c2ccc(CN(C)S(C)(=O)=O)o2)cc1C.
What is the InChIKey of (E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]-N-[1-(2,4,5-trimethylphenyl)ethyl]prop-2-enamide?
The InChIKey is QYEUAPDWNGYGMM-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-14-11-16(3)20(12-15(14)2)17(4)22-21(24)10-9-18-7-8-19(27-18)13-23(5)28(6,25)26/h7-12,17H,13H2,1-6H3,(H,22,24)/b10-9+.
What are the key properties of (E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]-N-[1-(2,4,5-trimethylphenyl)ethyl]prop-2-enamide?
(E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]-N-[1-(2,4,5-trimethylphenyl)ethyl]prop-2-enamide has a molecular weight of 404.53 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]-N-[1-(2,4,5-trimethylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 43906879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).