(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one

C20H27F2N3O4S — CID 24669754

IUPAC(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1OC(F)F)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C20H27F2N3O4S/c21-20(22)29-18-8-4-3-7-17(18)9-10-19(26)23-13-15-25(16-14-23)30(27,28)24-11-5-1-2-6-12-24/h3-4,7-10,20H,1-2,5-6,11-16H2/b10-9+
InChIKeyGFFRHBQXPDCPKP-MDZDMXLPSA-N
MW443.52 g/mol
LogP2.57
Rot. Bonds6

About (E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one

(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 24669754) has the molecular formula C20H27F2N3O4S and a molecular weight of 443.52 g/mol. Its IUPAC name is (E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID24669754
Molecular FormulaC20H27F2N3O4S
Molecular Weight443.52 g/mol
Exact Mass443.17
IUPAC Name(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1OC(F)F)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C20H27F2N3O4S/c21-20(22)29-18-8-4-3-7-17(18)9-10-19(26)23-13-15-25(16-14-23)30(27,28)24-11-5-1-2-6-12-24/h3-4,7-10,20H,1-2,5-6,11-16H2/b10-9+
InChIKeyGFFRHBQXPDCPKP-MDZDMXLPSA-N
XLogP2.57
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 55619626
(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-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 34343631
(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)-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 78882307
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
ethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 55527912
2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24679935
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
2-[4-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]-N-propylacetamide
CID 134011563

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one (CID 24669754) is (E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccccc1OC(F)F)N1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of (E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is GFFRHBQXPDCPKP-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H27F2N3O4S/c21-20(22)29-18-8-4-3-7-17(18)9-10-19(26)23-13-15-25(16-14-23)30(27,28)24-11-5-1-2-6-12-24/h3-4,7-10,20H,1-2,5-6,11-16H2/b10-9+.
What are the key properties of (E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one?
(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 443.52 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 24669754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).