ethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate

C20H29N3O5S — CID 8931140

IUPACethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C20H29N3O5S/c1-2-28-20(25)17-8-10-21(11-9-17)16-19(24)22-12-14-23(15-13-22)29(26,27)18-6-4-3-5-7-18/h3-7,17H,2,8-16H2,1H3
InChIKeyCLCBCPPDBDNJKL-UHFFFAOYSA-N
MW423.54 g/mol
LogP0.79
Rot. Bonds6

About ethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate

ethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 8931140) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is ethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID8931140
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Nameethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C20H29N3O5S/c1-2-28-20(25)17-8-10-21(11-9-17)16-19(24)22-12-14-23(15-13-22)29(26,27)18-6-4-3-5-7-18/h3-7,17H,2,8-16H2,1H3
InChIKeyCLCBCPPDBDNJKL-UHFFFAOYSA-N
XLogP0.79
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-aminopiperidin-1-yl)-1-[4-(benzenesulfonyl)piperazin-1-yl]ethanone;hydrochloride
CID 119908256
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 51173015
ethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 45353877
ethyl 1-[2-(4-aminopiperidin-1-yl)acetyl]piperidine-4-carboxylate
CID 79322433
ethyl 1-(2-methyl-3-phenylprop-2-enyl)piperidine-4-carboxylate
CID 757381
ethyl 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]acetate
CID 3809262
ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 1151828
ethyl 1-[2-(2-oxo-1-pyridinyl)acetyl]piperidine-4-carboxylate
CID 78791788
ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 142526639
ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate
CID 40836445

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate (CID 8931140) is ethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1.
What is the InChIKey of ethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is CLCBCPPDBDNJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-2-28-20(25)17-8-10-21(11-9-17)16-19(24)22-12-14-23(15-13-22)29(26,27)18-6-4-3-5-7-18/h3-7,17H,2,8-16H2,1H3.
What are the key properties of ethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate?
ethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 423.54 g/mol, XLogP of 0.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 8931140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).