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

C23H27NO7S — CID 23853273

IUPAC[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C23H27NO7S/c1-29-18-9-12-22(30-2)20(15-18)21(25)16-31-23(26)17-7-10-19(11-8-17)32(27,28)24-13-5-3-4-6-14-24/h7-12,15H,3-6,13-14,16H2,1-2H3
InChIKeyFZTFAQACCOLHFJ-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.31
Rot. Bonds8

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

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 23853273) has the molecular formula C23H27NO7S and a molecular weight of 461.54 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID23853273
Molecular FormulaC23H27NO7S
Molecular Weight461.54 g/mol
Exact Mass461.15
IUPAC Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C23H27NO7S/c1-29-18-9-12-22(30-2)20(15-18)21(25)16-31-23(26)17-7-10-19(11-8-17)32(27,28)24-13-5-3-4-6-14-24/h7-12,15H,3-6,13-14,16H2,1-2H3
InChIKeyFZTFAQACCOLHFJ-UHFFFAOYSA-N
XLogP3.31
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate 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-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23909862
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4856785
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate
CID 2645986
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,5-dimethoxybenzoate
CID 2645690
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16534426
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5109511
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate
CID 55313929
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7604785
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 3529187
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
(2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16568706

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate (CID 23853273) is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate is COc1ccc(OC)c(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is FZTFAQACCOLHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO7S/c1-29-18-9-12-22(30-2)20(15-18)21(25)16-31-23(26)17-7-10-19(11-8-17)32(27,28)24-13-5-3-4-6-14-24/h7-12,15H,3-6,13-14,16H2,1-2H3.
What are the key properties of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 461.54 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 23853273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).