methyl 2-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]oxypropanoate

C19H25NO6S — CID 16568764

IUPACmethyl 2-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]oxypropanoate
SMILESCOC(=O)C(C)OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H25NO6S/c1-15(19(22)25-2)26-18(21)12-9-16-7-10-17(11-8-16)27(23,24)20-13-5-3-4-6-14-20/h7-12,15H,3-6,13-14H2,1-2H3/b12-9+
InChIKeyIJPYGMUPUDAKSS-FMIVXFBMSA-N
MW395.48 g/mol
LogP2.37
Rot. Bonds6

About methyl 2-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]oxypropanoate

methyl 2-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]oxypropanoate (PubChem CID 16568764) has the molecular formula C19H25NO6S and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl 2-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]oxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]oxypropanoate
PubChem CID16568764
Molecular FormulaC19H25NO6S
Molecular Weight395.48 g/mol
Exact Mass395.14
IUPAC Namemethyl 2-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]oxypropanoate
SMILESCOC(=O)C(C)OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H25NO6S/c1-15(19(22)25-2)26-18(21)12-9-16-7-10-17(11-8-16)27(23,24)20-13-5-3-4-6-14-20/h7-12,15H,3-6,13-14H2,1-2H3/b12-9+
InChIKeyIJPYGMUPUDAKSS-FMIVXFBMSA-N
XLogP2.37
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.37
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

methyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate
CID 16568787
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 7649305
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 27010046
[(2S)-1-methoxy-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 27010048
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 55419173
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 8790147
[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
(4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 71954495
[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate
CID 7698869
(E)-3-(4-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1363250
phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2078749

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]oxypropanoate?
The IUPAC name of methyl 2-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]oxypropanoate (CID 16568764) is methyl 2-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]oxypropanoate.
What is the SMILES notation for methyl 2-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]oxypropanoate?
The canonical SMILES for methyl 2-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]oxypropanoate is COC(=O)C(C)OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of methyl 2-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]oxypropanoate?
The InChIKey is IJPYGMUPUDAKSS-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H25NO6S/c1-15(19(22)25-2)26-18(21)12-9-16-7-10-17(11-8-16)27(23,24)20-13-5-3-4-6-14-20/h7-12,15H,3-6,13-14H2,1-2H3/b12-9+.
What are the key properties of methyl 2-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]oxypropanoate?
methyl 2-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]oxypropanoate has a molecular weight of 395.48 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]oxypropanoate is sourced from PubChem (CID 16568764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).