(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide

C18H21ClN2O6S — CID 92671416

IUPAC(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
SMILESCOc1cc(NC(=O)/C=C/c2ccc(CN(C)S(C)(=O)=O)o2)c(OC)cc1Cl
InChIInChI=1S/C18H21ClN2O6S/c1-21(28(4,23)24)11-13-6-5-12(27-13)7-8-18(22)20-15-10-16(25-2)14(19)9-17(15)26-3/h5-10H,11H2,1-4H3,(H,20,22)/b8-7+
InChIKeyJOBUZJSJKQRXAN-BQYQJAHWSA-N
MW428.89 g/mol
LogP2.99
Rot. Bonds8

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

(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide (PubChem CID 92671416) has the molecular formula C18H21ClN2O6S and a molecular weight of 428.89 g/mol. Its IUPAC name is (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
PubChem CID92671416
Molecular FormulaC18H21ClN2O6S
Molecular Weight428.89 g/mol
Exact Mass428.08
IUPAC Name(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
SMILESCOc1cc(NC(=O)/C=C/c2ccc(CN(C)S(C)(=O)=O)o2)c(OC)cc1Cl
InChIInChI=1S/C18H21ClN2O6S/c1-21(28(4,23)24)11-13-6-5-12(27-13)7-8-18(22)20-15-10-16(25-2)14(19)9-17(15)26-3/h5-10H,11H2,1-4H3,(H,20,22)/b8-7+
InChIKeyJOBUZJSJKQRXAN-BQYQJAHWSA-N
XLogP2.99
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.89
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,5-dichlorophenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
CID 92671353
(E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 92671335
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9092235
(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)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 30296515
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 9438970
N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5213145
(E)-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17336300
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 84551958

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide (CID 92671416) is (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide is COc1cc(NC(=O)/C=C/c2ccc(CN(C)S(C)(=O)=O)o2)c(OC)cc1Cl.
What is the InChIKey of (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide?
The InChIKey is JOBUZJSJKQRXAN-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H21ClN2O6S/c1-21(28(4,23)24)11-13-6-5-12(27-13)7-8-18(22)20-15-10-16(25-2)14(19)9-17(15)26-3/h5-10H,11H2,1-4H3,(H,20,22)/b8-7+.
What are the key properties of (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide?
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide has a molecular weight of 428.89 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide is sourced from PubChem (CID 92671416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).