(E)-N-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide

C21H30N4O5S — CID 55636558

IUPAC(E)-N-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESCC1CN(S(=O)(=O)N2CCN(C(=O)CNC(=O)/C=C/c3ccccc3)CC2)CC(C)O1
InChIInChI=1S/C21H30N4O5S/c1-17-15-25(16-18(2)30-17)31(28,29)24-12-10-23(11-13-24)21(27)14-22-20(26)9-8-19-6-4-3-5-7-19/h3-9,17-18H,10-16H2,1-2H3,(H,22,26)/b9-8+
InChIKeyOILTUEKPSMCLIC-CMDGGOBGSA-N
MW450.56 g/mol
LogP0.31
Rot. Bonds6

About (E)-N-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide

(E)-N-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide (PubChem CID 55636558) has the molecular formula C21H30N4O5S and a molecular weight of 450.56 g/mol. Its IUPAC name is (E)-N-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide
PubChem CID55636558
Molecular FormulaC21H30N4O5S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC Name(E)-N-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESCC1CN(S(=O)(=O)N2CCN(C(=O)CNC(=O)/C=C/c3ccccc3)CC2)CC(C)O1
InChIInChI=1S/C21H30N4O5S/c1-17-15-25(16-18(2)30-17)31(28,29)24-12-10-23(11-13-24)21(27)14-22-20(26)9-8-19-6-4-3-5-7-19/h3-9,17-18H,10-16H2,1-2H3,(H,22,26)/b9-8+
InChIKeyOILTUEKPSMCLIC-CMDGGOBGSA-N
XLogP0.31
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-phenoxyethanone
CID 51937065
N-[3-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 46412219
(E)-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3-phenylprop-2-enamide
CID 9496389
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 51938857
(E)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176761320
(E)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9155049
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 55619626
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 51938844
3-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one
CID 55619945
4-amino-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]pentan-1-one
CID 120560564
2,6-dimethyl-4-(4-phenylpiperazin-1-yl)sulfonylmorpholine
CID 51330482
N-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazine-1-carbonyl]phenyl]methanesulfonamide
CID 55636448

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide (CID 55636558) is (E)-N-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide is CC1CN(S(=O)(=O)N2CCN(C(=O)CNC(=O)/C=C/c3ccccc3)CC2)CC(C)O1.
What is the InChIKey of (E)-N-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide?
The InChIKey is OILTUEKPSMCLIC-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H30N4O5S/c1-17-15-25(16-18(2)30-17)31(28,29)24-12-10-23(11-13-24)21(27)14-22-20(26)9-8-19-6-4-3-5-7-19/h3-9,17-18H,10-16H2,1-2H3,(H,22,26)/b9-8+.
What are the key properties of (E)-N-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide?
(E)-N-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide has a molecular weight of 450.56 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 55636558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).