[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

C24H28N2O7S — CID 26916511

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)cc2)C1
InChIInChI=1S/C24H28N2O7S/c1-16-9-17(2)13-26(12-16)34(29,30)20-6-4-19(5-7-20)24(28)31-14-23(27)25-11-18-3-8-21-22(10-18)33-15-32-21/h3-8,10,16-17H,9,11-15H2,1-2H3,(H,25,27)/t16-,17-/m1/s1
InChIKeyPWPCLJAQDPCADH-IAGOWNOFSA-N
MW488.56 g/mol
LogP2.56
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 26916511) has the molecular formula C24H28N2O7S and a molecular weight of 488.56 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
PubChem CID26916511
Molecular FormulaC24H28N2O7S
Molecular Weight488.56 g/mol
Exact Mass488.16
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)cc2)C1
InChIInChI=1S/C24H28N2O7S/c1-16-9-17(2)13-26(12-16)34(29,30)20-6-4-19(5-7-20)24(28)31-14-23(27)25-11-18-3-8-21-22(10-18)33-15-32-21/h3-8,10,16-17H,9,11-15H2,1-2H3,(H,25,27)/t16-,17-/m1/s1
InChIKeyPWPCLJAQDPCADH-IAGOWNOFSA-N
XLogP2.56
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 55398497
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
[2-oxo-2-(prop-2-enylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501649
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 2373982
[2-(tert-butylamino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2600612
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 4842229
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2432664
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2431293
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501634
N-(1,3-benzodioxol-5-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 2634707
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 6600854

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (CID 26916511) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)cc2)C1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is PWPCLJAQDPCADH-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H28N2O7S/c1-16-9-17(2)13-26(12-16)34(29,30)20-6-4-19(5-7-20)24(28)31-14-23(27)25-11-18-3-8-21-22(10-18)33-15-32-21/h3-8,10,16-17H,9,11-15H2,1-2H3,(H,25,27)/t16-,17-/m1/s1.
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 488.56 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 26916511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).