[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

C24H29NO8S — CID 16534426

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1OC
InChIInChI=1S/C24H29NO8S/c1-30-21-11-9-18(34(28,29)25-12-6-4-5-7-13-25)15-19(21)24(27)33-16-20(26)17-8-10-22(31-2)23(14-17)32-3/h8-11,14-15H,4-7,12-13,16H2,1-3H3
InChIKeyQHZXQDKXIOUEEZ-UHFFFAOYSA-N
MW491.56 g/mol
LogP3.32
Rot. Bonds9

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (PubChem CID 16534426) has the molecular formula C24H29NO8S and a molecular weight of 491.56 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
PubChem CID16534426
Molecular FormulaC24H29NO8S
Molecular Weight491.56 g/mol
Exact Mass491.16
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1OC
InChIInChI=1S/C24H29NO8S/c1-30-21-11-9-18(34(28,29)25-12-6-4-5-7-13-25)15-19(21)24(27)33-16-20(26)17-8-10-22(31-2)23(14-17)32-3/h8-11,14-15H,4-7,12-13,16H2,1-3H3
InChIKeyQHZXQDKXIOUEEZ-UHFFFAOYSA-N
XLogP3.32
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate with MolForge

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Related Compounds

[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate
CID 2645986
(2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16568706
[2-(carbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 2115623
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 23853273
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23909862
(4-amino-3-cyano-2-oxopent-3-enyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 3250459
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate
CID 55313929
(5-acetyl-2-methoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 2442739
[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2689482
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573808
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 55318428
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 23961089

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (CID 16534426) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is COc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The InChIKey is QHZXQDKXIOUEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO8S/c1-30-21-11-9-18(34(28,29)25-12-6-4-5-7-13-25)15-19(21)24(27)33-16-20(26)17-8-10-22(31-2)23(14-17)32-3/h8-11,14-15H,4-7,12-13,16H2,1-3H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate has a molecular weight of 491.56 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is sourced from PubChem (CID 16534426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).