(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one

C20H27F2N3O5S — CID 55619626

IUPAC(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCC1CN(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccccc3OC(F)F)CC2)CC(C)O1
InChIInChI=1S/C20H27F2N3O5S/c1-15-13-25(14-16(2)29-15)31(27,28)24-11-9-23(10-12-24)19(26)8-7-17-5-3-4-6-18(17)30-20(21)22/h3-8,15-16,20H,9-14H2,1-2H3/b8-7+
InChIKeyITVQOEUCRUGEPK-BQYQJAHWSA-N
MW459.52 g/mol
LogP1.80
Rot. Bonds6

About (E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one

(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 55619626) has the molecular formula C20H27F2N3O5S and a molecular weight of 459.52 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID55619626
Molecular FormulaC20H27F2N3O5S
Molecular Weight459.52 g/mol
Exact Mass459.16
IUPAC Name(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCC1CN(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccccc3OC(F)F)CC2)CC(C)O1
InChIInChI=1S/C20H27F2N3O5S/c1-15-13-25(14-16(2)29-15)31(27,28)24-11-9-23(10-12-24)19(26)8-7-17-5-3-4-6-18(17)30-20(21)22/h3-8,15-16,20H,9-14H2,1-2H3/b8-7+
InChIKeyITVQOEUCRUGEPK-BQYQJAHWSA-N
XLogP1.80
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 24669754
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 16596357
4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72684452
4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]morpholine-2-carboxamide
CID 78905990
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 43041534
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 16592109
(E)-N-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 55636558
(Z)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 97433134
1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 55519565
(E)-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 78882307
2-[4-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]-N-propylacetamide
CID 134011563
ethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 55527912

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 55619626) is (E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one is CC1CN(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccccc3OC(F)F)CC2)CC(C)O1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is ITVQOEUCRUGEPK-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H27F2N3O5S/c1-15-13-25(14-16(2)29-15)31(27,28)24-11-9-23(10-12-24)19(26)8-7-17-5-3-4-6-18(17)30-20(21)22/h3-8,15-16,20H,9-14H2,1-2H3/b8-7+.
What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 459.52 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55619626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).