1,3-benzodioxol-5-yl 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate

C21H23NO7S — CID 5013104

IUPAC1,3-benzodioxol-5-yl 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C21H23NO7S/c1-14-5-3-4-10-22(14)30(24,25)20-11-15(6-8-18(20)26-2)21(23)29-16-7-9-17-19(12-16)28-13-27-17/h6-9,11-12,14H,3-5,10,13H2,1-2H3
InChIKeyGBDKKRZIBDLHBP-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.21
Rot. Bonds5

About 1,3-benzodioxol-5-yl 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate

1,3-benzodioxol-5-yl 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 5013104) has the molecular formula C21H23NO7S and a molecular weight of 433.48 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID5013104
Molecular FormulaC21H23NO7S
Molecular Weight433.48 g/mol
Exact Mass433.12
IUPAC Name1,3-benzodioxol-5-yl 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C21H23NO7S/c1-14-5-3-4-10-22(14)30(24,25)20-11-15(6-8-18(20)26-2)21(23)29-16-7-9-17-19(12-16)28-13-27-17/h6-9,11-12,14H,3-5,10,13H2,1-2H3
InChIKeyGBDKKRZIBDLHBP-UHFFFAOYSA-N
XLogP3.21
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1,3-benzodioxol-5-yl 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate 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

phenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7984818
(4-nitrophenyl) 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 42996325
(2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 8778455
[2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7869574
[(2S)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 51480092
N-(3,5-dimethoxyphenyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 46651292
N-cyclohexyl-N-ethyl-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 24632509
N-(cyclopropylmethyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43050283
N-(4-acetamidophenyl)-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41101385
[1-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55469718
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46791055
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 51707780

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of 1,3-benzodioxol-5-yl 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate (CID 5013104) is 1,3-benzodioxol-5-yl 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate is COc1ccc(C(=O)Oc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1C.
What is the InChIKey of 1,3-benzodioxol-5-yl 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is GBDKKRZIBDLHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7S/c1-14-5-3-4-10-22(14)30(24,25)20-11-15(6-8-18(20)26-2)21(23)29-16-7-9-17-19(12-16)28-13-27-17/h6-9,11-12,14H,3-5,10,13H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate?
1,3-benzodioxol-5-yl 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 433.48 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 5013104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).