ethyl 4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate

C24H28N2O7S — CID 41167321

IUPACethyl 4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H]3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C24H28N2O7S/c1-2-31-24(28)18-7-9-20(10-8-18)34(29,30)26-13-11-17(12-14-26)23(27)25-15-19-16-32-21-5-3-4-6-22(21)33-19/h3-10,17,19H,2,11-16H2,1H3,(H,25,27)/t19-/m0/s1
InChIKeyHHESLRGMEXPHCT-IBGZPJMESA-N
MW488.56 g/mol
LogP2.22
Rot. Bonds7

About ethyl 4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate

ethyl 4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 41167321) has the molecular formula C24H28N2O7S and a molecular weight of 488.56 g/mol. Its IUPAC name is ethyl 4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
PubChem CID41167321
Molecular FormulaC24H28N2O7S
Molecular Weight488.56 g/mol
Exact Mass488.16
IUPAC Nameethyl 4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H]3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C24H28N2O7S/c1-2-31-24(28)18-7-9-20(10-8-18)34(29,30)26-13-11-17(12-14-26)23(27)25-15-19-16-32-21-5-3-4-6-22(21)33-19/h3-10,17,19H,2,11-16H2,1H3,(H,25,27)/t19-/m0/s1
InChIKeyHHESLRGMEXPHCT-IBGZPJMESA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55341023
(3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 38835309
(3S)-1-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 51708846
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133250892
ethyl 4-[4-[1-(5-methylfuran-2-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 46443403
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55660394
1-[(4-bromophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide
CID 133250652
ethyl 4-[4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55609575
ethyl 4-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 46612216
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 100581717
ethyl 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)sulfamoyl]benzoate
CID 55352502

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate (CID 41167321) is ethyl 4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H]3COc4ccccc4O3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is HHESLRGMEXPHCT-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N2O7S/c1-2-31-24(28)18-7-9-20(10-8-18)34(29,30)26-13-11-17(12-14-26)23(27)25-15-19-16-32-21-5-3-4-6-22(21)33-19/h3-10,17,19H,2,11-16H2,1H3,(H,25,27)/t19-/m0/s1.
What are the key properties of ethyl 4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
ethyl 4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 488.56 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 41167321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).