[2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate

C19H26N2O6S — CID 16521666

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H26N2O6S/c22-18(20-8-3-1-2-4-9-20)15-27-19(23)16-6-5-7-17(14-16)28(24,25)21-10-12-26-13-11-21/h5-7,14H,1-4,8-13,15H2
InChIKeyYZCBJUVGEJENCY-UHFFFAOYSA-N
MW410.49 g/mol
LogP1.27
Rot. Bonds5

About [2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate

[2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 16521666) has the molecular formula C19H26N2O6S and a molecular weight of 410.49 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
PubChem CID16521666
Molecular FormulaC19H26N2O6S
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H26N2O6S/c22-18(20-8-3-1-2-4-9-20)15-27-19(23)16-6-5-7-17(14-16)28(24,25)21-10-12-26-13-11-21/h5-7,14H,1-4,8-13,15H2
InChIKeyYZCBJUVGEJENCY-UHFFFAOYSA-N
XLogP1.27
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981258
(2-oxo-2-piperidin-1-ylethyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661178
phenacyl 3-morpholin-4-ylsulfonylbenzoate
CID 1124162
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981241
[2-(carbamoylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521625
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
(2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 3881393
[2-(diethylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699367
[2-(3-fluorophenyl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 8666849
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981244
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 42964870
(2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-5-morpholin-4-ylsulfonylbenzoate
CID 8543760

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate (CID 16521666) is [2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate is O=C(OCC(=O)N1CCCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is YZCBJUVGEJENCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6S/c22-18(20-8-3-1-2-4-9-20)15-27-19(23)16-6-5-7-17(14-16)28(24,25)21-10-12-26-13-11-21/h5-7,14H,1-4,8-13,15H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate?
[2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 410.49 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16521666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).