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

C17H18N2O6S — CID 92671378

IUPAC(E)-N-(1,3-benzodioxol-5-yl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
SMILESCN(Cc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCO3)o1)S(C)(=O)=O
InChIInChI=1S/C17H18N2O6S/c1-19(26(2,21)22)10-14-5-4-13(25-14)6-8-17(20)18-12-3-7-15-16(9-12)24-11-23-15/h3-9H,10-11H2,1-2H3,(H,18,20)/b8-6+
InChIKeyNSGSAGORNWUOAG-SOFGYWHQSA-N
MW378.41 g/mol
LogP2.05
Rot. Bonds6

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

(E)-N-(1,3-benzodioxol-5-yl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide (PubChem CID 92671378) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-yl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-yl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
PubChem CID92671378
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name(E)-N-(1,3-benzodioxol-5-yl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
SMILESCN(Cc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCO3)o1)S(C)(=O)=O
InChIInChI=1S/C17H18N2O6S/c1-19(26(2,21)22)10-14-5-4-13(25-14)6-8-17(20)18-12-3-7-15-16(9-12)24-11-23-15/h3-9H,10-11H2,1-2H3,(H,18,20)/b8-6+
InChIKeyNSGSAGORNWUOAG-SOFGYWHQSA-N
XLogP2.05
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.05
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)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 92671335
(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 126196276
(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31223315
(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-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 126198676
(E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]-N-[1-(2,4,5-trimethylphenyl)ethyl]prop-2-enamide
CID 43906879
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 4224887
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
(Z)-N-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)prop-2-enamide
CID 22301699
(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-2-propoxyphenyl]prop-2-enamide
CID 162748277

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide (CID 92671378) is (E)-N-(1,3-benzodioxol-5-yl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-yl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-yl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide is CN(Cc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCO3)o1)S(C)(=O)=O.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-yl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide?
The InChIKey is NSGSAGORNWUOAG-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-19(26(2,21)22)10-14-5-4-13(25-14)6-8-17(20)18-12-3-7-15-16(9-12)24-11-23-15/h3-9H,10-11H2,1-2H3,(H,18,20)/b8-6+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-yl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-yl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide has a molecular weight of 378.41 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-yl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide is sourced from PubChem (CID 92671378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).