(2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

C17H23NO7S — CID 16568706

IUPAC(2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC
InChIInChI=1S/C17H23NO7S/c1-23-15-8-7-13(11-14(15)17(20)25-12-16(19)24-2)26(21,22)18-9-5-3-4-6-10-18/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyWZXUARAVIFSDJT-UHFFFAOYSA-N
MW385.44 g/mol
LogP1.59
Rot. Bonds6

About (2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

(2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (PubChem CID 16568706) has the molecular formula C17H23NO7S and a molecular weight of 385.44 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
PubChem CID16568706
Molecular FormulaC17H23NO7S
Molecular Weight385.44 g/mol
Exact Mass385.12
IUPAC Name(2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC
InChIInChI=1S/C17H23NO7S/c1-23-15-8-7-13(11-14(15)17(20)25-12-16(19)24-2)26(21,22)18-9-5-3-4-6-10-18/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyWZXUARAVIFSDJT-UHFFFAOYSA-N
XLogP1.59
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 2115623
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16534426
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 55318428
(4-amino-3-cyano-2-oxopent-3-enyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 3250459
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16534464
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 5139843
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 41070613
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 23961089
(2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-5-morpholin-4-ylsulfonylbenzoate
CID 8543760
2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982776
(5-acetyl-2-methoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 2442739
(2-fluorophenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 7854708

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The IUPAC name of (2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (CID 16568706) is (2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is COC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC.
What is the InChIKey of (2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The InChIKey is WZXUARAVIFSDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO7S/c1-23-15-8-7-13(11-14(15)17(20)25-12-16(19)24-2)26(21,22)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-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
(2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate has a molecular weight of 385.44 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is sourced from PubChem (CID 16568706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).