ethyl 4-[3-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate

C21H32N4O5S — CID 24789953

IUPACethyl 4-[3-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NC(C)c3ccccc3)C2)CC1
InChIInChI=1S/C21H32N4O5S/c1-3-30-21(27)23-12-14-24(15-13-23)31(28,29)25-11-7-10-19(16-25)20(26)22-17(2)18-8-5-4-6-9-18/h4-6,8-9,17,19H,3,7,10-16H2,1-2H3,(H,22,26)
InChIKeyYHMLOTAMGXTYGP-UHFFFAOYSA-N
MW452.58 g/mol
LogP1.59
Rot. Bonds6

About ethyl 4-[3-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate

ethyl 4-[3-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate (PubChem CID 24789953) has the molecular formula C21H32N4O5S and a molecular weight of 452.58 g/mol. Its IUPAC name is ethyl 4-[3-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate
PubChem CID24789953
Molecular FormulaC21H32N4O5S
Molecular Weight452.58 g/mol
Exact Mass452.21
IUPAC Nameethyl 4-[3-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NC(C)c3ccccc3)C2)CC1
InChIInChI=1S/C21H32N4O5S/c1-3-30-21(27)23-12-14-24(15-13-23)31(28,29)25-11-7-10-19(16-25)20(26)22-17(2)18-8-5-4-6-9-18/h4-6,8-9,17,19H,3,7,10-16H2,1-2H3,(H,22,26)
InChIKeyYHMLOTAMGXTYGP-UHFFFAOYSA-N
XLogP1.59
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(1-phenylethylcarbamoyl)piperidine-1-carboxylate
CID 46798149
(3S)-1-methylsulfonyl-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide
CID 7319798
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 39878026
ethyl 4-[[(1R)-1-phenylethyl]sulfamoyl]piperidine-1-carboxylate
CID 95328331
ethyl 4-[(3S)-3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate
CID 92696231
1-(2,5-dimethylphenyl)sulfonyl-N-(1-phenylethyl)piperidine-3-carboxamide
CID 133254929
ethyl 4-[(3S)-3-[2-(azepan-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
CID 92696228
(3R)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 40647482
(3R)-1-naphthalen-2-ylsulfonyl-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 40591179
(3S)-1-naphthalen-2-ylsulfonyl-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 40591181
(3S)-N-[(1S)-1-(4-ethylphenyl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 94782531
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]piperidine-3-carboxamide
CID 100659484

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate (CID 24789953) is ethyl 4-[3-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NC(C)c3ccccc3)C2)CC1.
What is the InChIKey of ethyl 4-[3-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The InChIKey is YHMLOTAMGXTYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5S/c1-3-30-21(27)23-12-14-24(15-13-23)31(28,29)25-11-7-10-19(16-25)20(26)22-17(2)18-8-5-4-6-9-18/h4-6,8-9,17,19H,3,7,10-16H2,1-2H3,(H,22,26).
What are the key properties of ethyl 4-[3-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[3-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate has a molecular weight of 452.58 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 24789953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).