methyl 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzoate

C23H26N2O8S — CID 55399239

IUPACmethyl 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1cccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1
InChIInChI=1S/C23H26N2O8S/c1-30-23(27)17-4-2-5-18(14-17)33-16-22(26)24-8-10-25(11-9-24)34(28,29)19-6-7-20-21(15-19)32-13-3-12-31-20/h2,4-7,14-15H,3,8-13,16H2,1H3
InChIKeyCEIBZZGDJXGMKP-UHFFFAOYSA-N
MW490.53 g/mol
LogP1.55
Rot. Bonds6

About methyl 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzoate

methyl 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzoate (PubChem CID 55399239) has the molecular formula C23H26N2O8S and a molecular weight of 490.53 g/mol. Its IUPAC name is methyl 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzoate
PubChem CID55399239
Molecular FormulaC23H26N2O8S
Molecular Weight490.53 g/mol
Exact Mass490.14
IUPAC Namemethyl 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1cccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1
InChIInChI=1S/C23H26N2O8S/c1-30-23(27)17-4-2-5-18(14-17)33-16-22(26)24-8-10-25(11-9-24)34(28,29)19-6-7-20-21(15-19)32-13-3-12-31-20/h2,4-7,14-15H,3,8-13,16H2,1H3
InChIKeyCEIBZZGDJXGMKP-UHFFFAOYSA-N
XLogP1.55
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]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

methyl 3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
CID 112786434
2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 24569352
2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-methoxybenzaldehyde
CID 24569559
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796737
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4852739
N-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 25163070
methyl 3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzoate
CID 55326037
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 26752413
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 9496625
methyl 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 112786430
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 110817153

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzoate (CID 55399239) is methyl 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzoate is COC(=O)c1cccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1.
What is the InChIKey of methyl 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzoate?
The InChIKey is CEIBZZGDJXGMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O8S/c1-30-23(27)17-4-2-5-18(14-17)33-16-22(26)24-8-10-25(11-9-24)34(28,29)19-6-7-20-21(15-19)32-13-3-12-31-20/h2,4-7,14-15H,3,8-13,16H2,1H3.
What are the key properties of methyl 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzoate?
methyl 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzoate has a molecular weight of 490.53 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 55399239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).