[2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

C17H23NO5S — CID 7849759

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N1CCCCCC1
InChIInChI=1S/C17H23NO5S/c1-13-7-8-14(24(2,21)22)11-15(13)17(20)23-12-16(19)18-9-5-3-4-6-10-18/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyPREMJVJUSMUPNA-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.96
Rot. Bonds4

About [2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

[2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 7849759) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID7849759
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N1CCCCCC1
InChIInChI=1S/C17H23NO5S/c1-13-7-8-14(24(2,21)22)11-15(13)17(20)23-12-16(19)18-9-5-3-4-6-10-18/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyPREMJVJUSMUPNA-UHFFFAOYSA-N
XLogP1.96
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849377
[2-(azepan-1-yl)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679189
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849980
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 11917623
(2-morpholin-4-yl-2-oxoethyl) 2-chloro-5-methylsulfonylbenzoate
CID 7466290
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 55311991
(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2347384
[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8563381
(2-oxo-2-pyrrolidin-1-ylethyl) 2-methylsulfonylbenzoate
CID 7725460
[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18202293
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7902053
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 9059199

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (CID 7849759) is [2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N1CCCCCC1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is PREMJVJUSMUPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-13-7-8-14(24(2,21)22)11-15(13)17(20)23-12-16(19)18-9-5-3-4-6-10-18/h7-8,11H,3-6,9-10,12H2,1-2H3.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
[2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 353.44 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 7849759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).