(E)-N,N-bis(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

C19H22N4O4S — CID 55531051

IUPAC(E)-N,N-bis(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESN#CCCN(CCC#N)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C19H22N4O4S/c20-9-1-11-22(12-2-10-21)19(24)8-5-17-3-6-18(7-4-17)28(25,26)23-13-15-27-16-14-23/h3-8H,1-2,11-16H2/b8-5+
InChIKeyIQWHTFIZQSIXQR-VMPITWQZSA-N
MW402.48 g/mol
LogP1.38
Rot. Bonds8

About (E)-N,N-bis(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

(E)-N,N-bis(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 55531051) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is (E)-N,N-bis(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N,N-bis(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
PubChem CID55531051
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name(E)-N,N-bis(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESN#CCCN(CCC#N)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C19H22N4O4S/c20-9-1-11-22(12-2-10-21)19(24)8-5-17-3-6-18(7-4-17)28(25,26)23-13-15-27-16-14-23/h3-8H,1-2,11-16H2/b8-5+
InChIKeyIQWHTFIZQSIXQR-VMPITWQZSA-N
XLogP1.38
TPSA114.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.38
H-Bond Donors ≤ 50
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-(2-cyanoethyl)-N-[2-[2-cyanoethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 6023993
ethyl 2-[2-methoxyethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]acetate
CID 55725920
(E)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 26994510
(Z)-3-(4-hydroxyphenyl)-1-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one
CID 93045973
N-cyclopropyl-N-(3-methylpentan-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 72687589
(E)-N-(methylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2421567
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6008893
(E)-N,N-bis(2-cyanoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 47786550
N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 72687398
N-butyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 78780527
(E)-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 46591934
(E)-N-(cyclopropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2421551

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-bis(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N,N-bis(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 55531051) is (E)-N,N-bis(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N,N-bis(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N,N-bis(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is N#CCCN(CCC#N)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of (E)-N,N-bis(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is IQWHTFIZQSIXQR-VMPITWQZSA-N. The full InChI is InChI=1S/C19H22N4O4S/c20-9-1-11-22(12-2-10-21)19(24)8-5-17-3-6-18(7-4-17)28(25,26)23-13-15-27-16-14-23/h3-8H,1-2,11-16H2/b8-5+.
What are the key properties of (E)-N,N-bis(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
(E)-N,N-bis(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 402.48 g/mol, XLogP of 1.38, 8 rotatable bonds, 0 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-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 55531051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).