[(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate

C19H27NO4S — CID 55475357

IUPAC[(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
SMILESC/C=C/COC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H27NO4S/c1-2-3-16-24-19(21)13-10-17-8-11-18(12-9-17)25(22,23)20-14-6-4-5-7-15-20/h2-3,8-9,11-12H,4-7,10,13-16H2,1H3/b3-2+
InChIKeyHLLCVWQGNXDPDQ-NSCUHMNNSA-N
MW365.50 g/mol
LogP3.30
Rot. Bonds7

About [(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate

[(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate (PubChem CID 55475357) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is [(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
PubChem CID55475357
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Name[(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
SMILESC/C=C/COC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H27NO4S/c1-2-3-16-24-19(21)13-10-17-8-11-18(12-9-17)25(22,23)20-14-6-4-5-7-15-20/h2-3,8-9,11-12H,4-7,10,13-16H2,1H3/b3-2+
InChIKeyHLLCVWQGNXDPDQ-NSCUHMNNSA-N
XLogP3.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-but-2-enyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 55475988
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 7833231
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 7833234
(2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 8789866
sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 23692705
[2-oxo-2-(pentylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 34941271
2-(4-chlorophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130843
ethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate
CID 42988744
(2,6-dimethylphenyl) 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 24505765
(4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 18283365
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 27137679
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55401896

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate?
The IUPAC name of [(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate (CID 55475357) is [(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate.
What is the SMILES notation for [(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate?
The canonical SMILES for [(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate is C/C=C/COC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of [(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate?
The InChIKey is HLLCVWQGNXDPDQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-2-3-16-24-19(21)13-10-17-8-11-18(12-9-17)25(22,23)20-14-6-4-5-7-15-20/h2-3,8-9,11-12H,4-7,10,13-16H2,1H3/b3-2+.
What are the key properties of [(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate?
[(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate has a molecular weight of 365.50 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate is sourced from PubChem (CID 55475357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).