ethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate

C21H31N3O5S — CID 45353877

IUPACethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C21H31N3O5S/c1-3-29-21(26)18-8-7-11-23(16-18)17(2)20(25)22-12-14-24(15-13-22)30(27,28)19-9-5-4-6-10-19/h4-6,9-10,17-18H,3,7-8,11-16H2,1-2H3
InChIKeyJVCFOTLYRLWUKM-UHFFFAOYSA-N
MW437.56 g/mol
LogP1.18
Rot. Bonds6

About ethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate

ethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate (PubChem CID 45353877) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is ethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate
PubChem CID45353877
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Nameethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C21H31N3O5S/c1-3-29-21(26)18-8-7-11-23(16-18)17(2)20(25)22-12-14-24(15-13-22)30(27,28)19-9-5-4-6-10-19/h4-6,9-10,17-18H,3,7-8,11-16H2,1-2H3
InChIKeyJVCFOTLYRLWUKM-UHFFFAOYSA-N
XLogP1.18
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 8931140
ethyl (3S)-1-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]piperidine-3-carboxylate
CID 31314657
ethyl (3R)-1-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]piperidine-3-carboxylate
CID 27069320
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 9249167
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274
ethyl 2-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylacetate
CID 9445352
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
ethyl 4-[(2R)-2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 124651126
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
CID 124719171

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate (CID 45353877) is ethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1.
What is the InChIKey of ethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate?
The InChIKey is JVCFOTLYRLWUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-3-29-21(26)18-8-7-11-23(16-18)17(2)20(25)22-12-14-24(15-13-22)30(27,28)19-9-5-4-6-10-19/h4-6,9-10,17-18H,3,7-8,11-16H2,1-2H3.
What are the key properties of ethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate?
ethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate has a molecular weight of 437.56 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 45353877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).