(E)-N,N-bis(2-cyanoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide

C20H20N4O4S — CID 47786550

IUPAC(E)-N,N-bis(2-cyanoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
SMILESN#CCCN(CCC#N)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C20H20N4O4S/c21-11-2-13-24(14-3-12-22)20(25)10-7-17-5-8-19(9-6-17)29(26,27)23-16-18-4-1-15-28-18/h1,4-10,15,23H,2-3,13-14,16H2/b10-7+
InChIKeyDVRKWBGULNKGFD-JXMROGBWSA-N
MW412.47 g/mol
LogP2.43
Rot. Bonds10

About (E)-N,N-bis(2-cyanoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide

(E)-N,N-bis(2-cyanoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 47786550) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is (E)-N,N-bis(2-cyanoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N,N-bis(2-cyanoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
PubChem CID47786550
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name(E)-N,N-bis(2-cyanoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
SMILESN#CCCN(CCC#N)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C20H20N4O4S/c21-11-2-13-24(14-3-12-22)20(25)10-7-17-5-8-19(9-6-17)29(26,27)23-16-18-4-1-15-28-18/h1,4-10,15,23H,2-3,13-14,16H2/b10-7+
InChIKeyDVRKWBGULNKGFD-JXMROGBWSA-N
XLogP2.43
TPSA127.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.43
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

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 71953624
4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 9163944
(E)-N-benzhydryl-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 46546170
(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78784142
(E)-N-(2-anilino-2-oxoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 46425027
(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-propylprop-2-enamide
CID 35743980
N-[(4-bromothiophen-2-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 55963723
(E)-N-cyclopentyl-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 9214535
(E)-N-cyclohexyl-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 9337836
(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-(2-phenylethyl)prop-2-enamide
CID 42992435
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 17422251
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 17412142

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-bis(2-cyanoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N,N-bis(2-cyanoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide (CID 47786550) is (E)-N,N-bis(2-cyanoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N,N-bis(2-cyanoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N,N-bis(2-cyanoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide is N#CCCN(CCC#N)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1.
What is the InChIKey of (E)-N,N-bis(2-cyanoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is DVRKWBGULNKGFD-JXMROGBWSA-N. The full InChI is InChI=1S/C20H20N4O4S/c21-11-2-13-24(14-3-12-22)20(25)10-7-17-5-8-19(9-6-17)29(26,27)23-16-18-4-1-15-28-18/h1,4-10,15,23H,2-3,13-14,16H2/b10-7+.
What are the key properties of (E)-N,N-bis(2-cyanoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide?
(E)-N,N-bis(2-cyanoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 412.47 g/mol, XLogP of 2.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-bis(2-cyanoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 47786550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).