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

C18H24ClN3O5S — CID 41024904

IUPACethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H24ClN3O5S/c1-2-27-18(24)21-12-10-20(11-13-21)17(23)16-4-3-9-22(16)28(25,26)15-7-5-14(19)6-8-15/h5-8,16H,2-4,9-13H2,1H3/t16-/m1/s1
InChIKeyTULQCYHCUUMIQZ-MRXNPFEDSA-N
MW429.93 g/mol
LogP1.79
Rot. Bonds4

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

ethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 41024904) has the molecular formula C18H24ClN3O5S and a molecular weight of 429.93 g/mol. Its IUPAC name is ethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
PubChem CID41024904
Molecular FormulaC18H24ClN3O5S
Molecular Weight429.93 g/mol
Exact Mass429.11
IUPAC Nameethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H24ClN3O5S/c1-2-27-18(24)21-12-10-20(11-13-21)17(23)16-4-3-9-22(16)28(25,26)15-7-5-14(19)6-8-15/h5-8,16H,2-4,9-13H2,1H3/t16-/m1/s1
InChIKeyTULQCYHCUUMIQZ-MRXNPFEDSA-N
XLogP1.79
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 98670288
methyl 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate
CID 95118069
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
ethyl 4-[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]piperazine-1-carboxylate
CID 2898676
cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907616
(4-ethylpiperazin-1-yl)-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanone
CID 2320019
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
[2-oxo-2-(propylamino)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7895110
[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16924143
[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16924135
ethyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 16924098
1-(4-chlorophenyl)sulfonyl-N-(3-ethoxypropyl)pyrrolidine-2-carboxamide
CID 653737

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate (CID 41024904) is ethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is TULQCYHCUUMIQZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H24ClN3O5S/c1-2-27-18(24)21-12-10-20(11-13-21)17(23)16-4-3-9-22(16)28(25,26)15-7-5-14(19)6-8-15/h5-8,16H,2-4,9-13H2,1H3/t16-/m1/s1.
What are the key properties of ethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 429.93 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 41024904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).