ethyl 1-[[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfonyl]piperidine-4-carboxylate

C22H30N2O7S — CID 20944929

IUPACethyl 1-[[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCC(C(=O)N2CCCCC2)O3)CC1
InChIInChI=1S/C22H30N2O7S/c1-2-29-22(26)16-8-12-24(13-9-16)32(27,28)17-6-7-18-19(14-17)30-15-20(31-18)21(25)23-10-4-3-5-11-23/h6-7,14,16,20H,2-5,8-13,15H2,1H3
InChIKeyOTTPFMWEITZPEH-UHFFFAOYSA-N
MW466.56 g/mol
LogP1.80
Rot. Bonds5

About ethyl 1-[[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfonyl]piperidine-4-carboxylate

ethyl 1-[[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfonyl]piperidine-4-carboxylate (PubChem CID 20944929) has the molecular formula C22H30N2O7S and a molecular weight of 466.56 g/mol. Its IUPAC name is ethyl 1-[[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfonyl]piperidine-4-carboxylate
PubChem CID20944929
Molecular FormulaC22H30N2O7S
Molecular Weight466.56 g/mol
Exact Mass466.18
IUPAC Nameethyl 1-[[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCC(C(=O)N2CCCCC2)O3)CC1
InChIInChI=1S/C22H30N2O7S/c1-2-29-22(26)16-8-12-24(13-9-16)32(27,28)17-6-7-18-19(14-17)30-15-20(31-18)21(25)23-10-4-3-5-11-23/h6-7,14,16,20H,2-5,8-13,15H2,1H3
InChIKeyOTTPFMWEITZPEH-UHFFFAOYSA-N
XLogP1.80
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfonyl]piperidine-4-carboxylate 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

ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 24979061
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 26500531
N-(4-ethylphenyl)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944928
(2S)-2-(azepane-1-carbonyl)-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 92693176
N-ethyl-N-(4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944918
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate
CID 4151785
(2S)-N-[(3-methylphenyl)methyl]-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 92707893
N-(3,4-dimethoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944911
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7749961

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfonyl]piperidine-4-carboxylate (CID 20944929) is ethyl 1-[[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCC(C(=O)N2CCCCC2)O3)CC1.
What is the InChIKey of ethyl 1-[[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfonyl]piperidine-4-carboxylate?
The InChIKey is OTTPFMWEITZPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O7S/c1-2-29-22(26)16-8-12-24(13-9-16)32(27,28)17-6-7-18-19(14-17)30-15-20(31-18)21(25)23-10-4-3-5-11-23/h6-7,14,16,20H,2-5,8-13,15H2,1H3.
What are the key properties of ethyl 1-[[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfonyl]piperidine-4-carboxylate?
ethyl 1-[[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfonyl]piperidine-4-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfonyl]piperidine-4-carboxylate is sourced from PubChem (CID 20944929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).