ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate

C22H29ClN2O7S — CID 23882256

IUPACethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1
InChIInChI=1S/C22H29ClN2O7S/c1-2-31-21(27)16-8-12-24(13-9-16)20(26)15-32-22(28)18-14-17(6-7-19(18)23)33(29,30)25-10-4-3-5-11-25/h6-7,14,16H,2-5,8-13,15H2,1H3
InChIKeyZTBIRXXGESHFDR-UHFFFAOYSA-N
MW501.00 g/mol
LogP2.47
Rot. Bonds7

About ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate

ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate (PubChem CID 23882256) has the molecular formula C22H29ClN2O7S and a molecular weight of 501.00 g/mol. Its IUPAC name is ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate
PubChem CID23882256
Molecular FormulaC22H29ClN2O7S
Molecular Weight501.00 g/mol
Exact Mass500.14
IUPAC Nameethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1
InChIInChI=1S/C22H29ClN2O7S/c1-2-31-21(27)16-8-12-24(13-9-16)20(26)15-32-22(28)18-14-17(6-7-19(18)23)33(29,30)25-10-4-3-5-11-25/h6-7,14,16H,2-5,8-13,15H2,1H3
InChIKeyZTBIRXXGESHFDR-UHFFFAOYSA-N
XLogP2.47
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.00
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2347384
ethyl 1-[2-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 4147904
ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate
CID 4151785
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533468
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994131
ethyl 1-[2-(5-chloro-2-hydroxybenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 8604247
[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2689482
ethyl 1-[2-[(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoyl]oxyacetyl]piperidine-4-carboxylate
CID 16565684
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599155
ethyl 1-[2-(2,5-dimethylbenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 23990490
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377104

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate (CID 23882256) is ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1.
What is the InChIKey of ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate?
The InChIKey is ZTBIRXXGESHFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O7S/c1-2-31-21(27)16-8-12-24(13-9-16)20(26)15-32-22(28)18-14-17(6-7-19(18)23)33(29,30)25-10-4-3-5-11-25/h6-7,14,16H,2-5,8-13,15H2,1H3.
What are the key properties of ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate?
ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate has a molecular weight of 501.00 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 23882256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).