ethyl 1-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate

C19H25ClN2O5S — CID 6462833

IUPACethyl 1-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H25ClN2O5S/c1-2-27-19(24)14-9-12-21(13-10-14)18(23)17-4-3-11-22(17)28(25,26)16-7-5-15(20)6-8-16/h5-8,14,17H,2-4,9-13H2,1H3
InChIKeyKSBTWXVUJGAJJR-UHFFFAOYSA-N
MW428.94 g/mol
LogP2.29
Rot. Bonds5

About ethyl 1-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate

ethyl 1-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate (PubChem CID 6462833) has the molecular formula C19H25ClN2O5S and a molecular weight of 428.94 g/mol. Its IUPAC name is ethyl 1-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate
PubChem CID6462833
Molecular FormulaC19H25ClN2O5S
Molecular Weight428.94 g/mol
Exact Mass428.12
IUPAC Nameethyl 1-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H25ClN2O5S/c1-2-27-19(24)14-9-12-21(13-10-14)18(23)17-4-3-11-22(17)28(25,26)16-7-5-15(20)6-8-16/h5-8,14,17H,2-4,9-13H2,1H3
InChIKeyKSBTWXVUJGAJJR-UHFFFAOYSA-N
XLogP2.29
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-((1,1-Dioxidotetrahydrothiophen-3-yl)(methyl)amino)-2-oxoethyl 1-((4-chlorophenyl)sulfonyl)piperidine-4-carboxylate
CID 4846506
ethyl 4-{N-[(4-chlorophenyl)sulfonyl]-N-cyclohexylglycyl}piperazine-1-carboxylate
CID 2925163
[4-Chloro-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 4638266
Ethyl 4-({1-[(4-chlorophenyl)sulfonyl]piperidin-4-yl}carbonyl)piperazine-1-carboxylate
CID 2920802
1-{N-[(4-chlorophenyl)sulfonyl]-N-ethylglycyl}piperidine-4-carboxamide
CID 2982052
(1-((4-Chlorophenyl)sulfonyl)pyrrolidin-2-yl)(piperidin-1-yl)methanone
CID 4260346
{1-[(4-Chlorophenyl)sulfonyl]pyrrolidin-2-yl}(4-methylpiperidin-1-yl)methanone
CID 6460354
4-[1-(4-Chloro-2-methylbenzenesulfonyl)-4-fluoropyrrolidine-2-carbonyl]morpholine
CID 110876192
Ethyl 1-[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropyl]piperidine-4-carboxylate
CID 2321146
4-{1-[(4-Chlorophenyl)sulfonyl]prolyl}morpholine
CID 2936597
[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 16348559
{1-[(4-Chlorophenyl)sulfonyl]pyrrolidin-2-yl}(2,6-dimethylmorpholin-4-yl)methanone
CID 2998548

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate (CID 6462833) is ethyl 1-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 1-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate?
The InChIKey is KSBTWXVUJGAJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O5S/c1-2-27-19(24)14-9-12-21(13-10-14)18(23)17-4-3-11-22(17)28(25,26)16-7-5-15(20)6-8-16/h5-8,14,17H,2-4,9-13H2,1H3.
What are the key properties of ethyl 1-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 428.94 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 6462833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).