phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

C23H25NO5S — CID 2078749

IUPACphenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCC(=O)c1ccccc1
InChIInChI=1S/C23H25NO5S/c25-22(20-8-4-3-5-9-20)18-29-23(26)15-12-19-10-13-21(14-11-19)30(27,28)24-16-6-1-2-7-17-24/h3-5,8-15H,1-2,6-7,16-18H2/b15-12+
InChIKeyKNJAXMCSCFLLSX-NTCAYCPXSA-N
MW427.52 g/mol
LogP3.69
Rot. Bonds7

About phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate (PubChem CID 2078749) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namephenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
PubChem CID2078749
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Namephenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCC(=O)c1ccccc1
InChIInChI=1S/C23H25NO5S/c25-22(20-8-4-3-5-9-20)18-29-23(26)15-12-19-10-13-21(14-11-19)30(27,28)24-16-6-1-2-7-17-24/h3-5,8-15H,1-2,6-7,16-18H2/b15-12+
InChIKeyKNJAXMCSCFLLSX-NTCAYCPXSA-N
XLogP3.69
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.69
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

phenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2357522
[2-(carbamoylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 6165830
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 39882351
[2-(4-chlorophenyl)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 3508397
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 71954487
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 5078177
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 2412940
[2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2364146
(4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 71954495
N'-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]benzohydrazide
CID 6071604
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 3922626
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 16509091

Frequently Asked Questions

What is the IUPAC name of phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The IUPAC name of phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate (CID 2078749) is phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate.
What is the SMILES notation for phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The canonical SMILES for phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The InChIKey is KNJAXMCSCFLLSX-NTCAYCPXSA-N. The full InChI is InChI=1S/C23H25NO5S/c25-22(20-8-4-3-5-9-20)18-29-23(26)15-12-19-10-13-21(14-11-19)30(27,28)24-16-6-1-2-7-17-24/h3-5,8-15H,1-2,6-7,16-18H2/b15-12+.
What are the key properties of phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate has a molecular weight of 427.52 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 2078749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).