ethyl 4-[3-[(2-chlorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate

C20H29ClN4O5S — CID 24789955

IUPACethyl 4-[3-[(2-chlorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3Cl)C2)CC1
InChIInChI=1S/C20H29ClN4O5S/c1-2-30-20(27)23-10-12-24(13-11-23)31(28,29)25-9-5-7-17(15-25)19(26)22-14-16-6-3-4-8-18(16)21/h3-4,6,8,17H,2,5,7,9-15H2,1H3,(H,22,26)
InChIKeyYFXAWANEBVSIFE-UHFFFAOYSA-N
MW473.00 g/mol
LogP1.69
Rot. Bonds6

About ethyl 4-[3-[(2-chlorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate

ethyl 4-[3-[(2-chlorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate (PubChem CID 24789955) has the molecular formula C20H29ClN4O5S and a molecular weight of 473.00 g/mol. Its IUPAC name is ethyl 4-[3-[(2-chlorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(2-chlorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
PubChem CID24789955
Molecular FormulaC20H29ClN4O5S
Molecular Weight473.00 g/mol
Exact Mass472.15
IUPAC Nameethyl 4-[3-[(2-chlorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3Cl)C2)CC1
InChIInChI=1S/C20H29ClN4O5S/c1-2-30-20(27)23-10-12-24(13-11-23)31(28,29)25-9-5-7-17(15-25)19(26)22-14-16-6-3-4-8-18(16)21/h3-4,6,8,17H,2,5,7,9-15H2,1H3,(H,22,26)
InChIKeyYFXAWANEBVSIFE-UHFFFAOYSA-N
XLogP1.69
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N~4~-(2-Chlorobenzyl)-1-(morpholinosulfonyl)-4-piperidinecarboxamide
CID 4064508
N-[(2-chloro-4-fluorophenyl)methyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide
CID 4293809
N-[(2-chlorophenyl)methyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide
CID 16034258
Ethyl 4-[(3-{[2-(4-chlorophenyl)ethyl]carbamoyl}piperidin-1-YL)sulfonyl]piperazine-1-carboxylate
CID 24789949
ethyl 4-[(3R)-3-[(2-chlorobenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
CID 46873655
Ethyl 4-[(3-{[(4-fluorophenyl)methyl]carbamoyl}piperidin-1-YL)sulfonyl]piperazine-1-carboxylate
CID 6624426
Ethyl 4-{[1-(4-chlorobenzyl)-6-oxo-3-piperidinyl]carbonyl}-1-piperazinecarboxylate
CID 24816743
N-(2-chlorobenzyl)-1-(methylsulfonyl)piperidine-3-carboxamide
CID 3240647
N-(2-chlorobenzyl)-1-(piperidin-1-ylsulfonyl)piperidine-4-carboxamide
CID 3245268
N-[(2-chlorophenyl)methyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
CID 16003171
N-[(2-chlorophenyl)methyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
CID 20967991
Ethyl 4-[3-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate
CID 24789953

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(2-chlorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[(2-chlorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate (CID 24789955) is ethyl 4-[3-[(2-chlorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(2-chlorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[(2-chlorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3Cl)C2)CC1.
What is the InChIKey of ethyl 4-[3-[(2-chlorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The InChIKey is YFXAWANEBVSIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4O5S/c1-2-30-20(27)23-10-12-24(13-11-23)31(28,29)25-9-5-7-17(15-25)19(26)22-14-16-6-3-4-8-18(16)21/h3-4,6,8,17H,2,5,7,9-15H2,1H3,(H,22,26).
What are the key properties of ethyl 4-[3-[(2-chlorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[3-[(2-chlorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate has a molecular weight of 473.00 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(2-chlorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 24789955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).