(E)-N-(2,5-dichlorophenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide

C16H16Cl2N2O4S — CID 92671353

IUPAC(E)-N-(2,5-dichlorophenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
SMILESCN(Cc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2Cl)o1)S(C)(=O)=O
InChIInChI=1S/C16H16Cl2N2O4S/c1-20(25(2,22)23)10-13-5-4-12(24-13)6-8-16(21)19-15-9-11(17)3-7-14(15)18/h3-9H,10H2,1-2H3,(H,19,21)/b8-6+
InChIKeyACAYBOGDKRKRLK-SOFGYWHQSA-N
MW403.29 g/mol
LogP3.63
Rot. Bonds6

About (E)-N-(2,5-dichlorophenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide

(E)-N-(2,5-dichlorophenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide (PubChem CID 92671353) has the molecular formula C16H16Cl2N2O4S and a molecular weight of 403.29 g/mol. Its IUPAC name is (E)-N-(2,5-dichlorophenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,5-dichlorophenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
PubChem CID92671353
Molecular FormulaC16H16Cl2N2O4S
Molecular Weight403.29 g/mol
Exact Mass402.02
IUPAC Name(E)-N-(2,5-dichlorophenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
SMILESCN(Cc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2Cl)o1)S(C)(=O)=O
InChIInChI=1S/C16H16Cl2N2O4S/c1-20(25(2,22)23)10-13-5-4-12(24-13)6-8-16(21)19-15-9-11(17)3-7-14(15)18/h3-9H,10H2,1-2H3,(H,19,21)/b8-6+
InChIKeyACAYBOGDKRKRLK-SOFGYWHQSA-N
XLogP3.63
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 53.63
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-(5-chloro-2-methoxyphenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
CID 92671381
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
CID 92671416
(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-(1,3-benzodioxol-5-yl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
CID 92671378
(E)-N-cycloheptyl-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
CID 92671299
(E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]-N-[1-(2,4,5-trimethylphenyl)ethyl]prop-2-enamide
CID 43906879
(E)-N-(2-chlorophenyl)-3-(5-ethylfuran-2-yl)prop-2-enamide
CID 7710923
N-(2,5-dichlorophenyl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3673672
3-(4-chlorophenyl)-N-(2,5-dichlorophenyl)prop-2-enamide
CID 3324390
(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 126198474
3-(5-bromofuran-2-yl)-N-[2-chloro-5-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enamide
CID 4291160

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,5-dichlorophenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-(2,5-dichlorophenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide (CID 92671353) is (E)-N-(2,5-dichlorophenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2,5-dichlorophenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(2,5-dichlorophenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide is CN(Cc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2Cl)o1)S(C)(=O)=O.
What is the InChIKey of (E)-N-(2,5-dichlorophenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide?
The InChIKey is ACAYBOGDKRKRLK-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H16Cl2N2O4S/c1-20(25(2,22)23)10-13-5-4-12(24-13)6-8-16(21)19-15-9-11(17)3-7-14(15)18/h3-9H,10H2,1-2H3,(H,19,21)/b8-6+.
What are the key properties of (E)-N-(2,5-dichlorophenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide?
(E)-N-(2,5-dichlorophenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide has a molecular weight of 403.29 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,5-dichlorophenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide is sourced from PubChem (CID 92671353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).