ethyl 4-[(3S)-3-[2-(azepan-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate

C21H39N5O5S — CID 92696228

IUPACethyl 4-[(3S)-3-[2-(azepan-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@H](C(=O)NCCN3CCCCCC3)C2)CC1
InChIInChI=1S/C21H39N5O5S/c1-2-31-21(28)24-14-16-25(17-15-24)32(29,30)26-12-7-8-19(18-26)20(27)22-9-13-23-10-5-3-4-6-11-23/h19H,2-18H2,1H3,(H,22,27)/t19-/m0/s1
InChIKeyZMBYUEFOYPDMBW-IBGZPJMESA-N
MW473.64 g/mol
LogP0.71
Rot. Bonds7

About ethyl 4-[(3S)-3-[2-(azepan-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate

ethyl 4-[(3S)-3-[2-(azepan-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate (PubChem CID 92696228) has the molecular formula C21H39N5O5S and a molecular weight of 473.64 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-[2-(azepan-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-3-[2-(azepan-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
PubChem CID92696228
Molecular FormulaC21H39N5O5S
Molecular Weight473.64 g/mol
Exact Mass473.27
IUPAC Nameethyl 4-[(3S)-3-[2-(azepan-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@H](C(=O)NCCN3CCCCCC3)C2)CC1
InChIInChI=1S/C21H39N5O5S/c1-2-31-21(28)24-14-16-25(17-15-24)32(29,30)26-12-7-8-19(18-26)20(27)22-9-13-23-10-5-3-4-6-11-23/h19H,2-18H2,1H3,(H,22,27)/t19-/m0/s1
InChIKeyZMBYUEFOYPDMBW-IBGZPJMESA-N
XLogP0.71
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(3S)-3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate
CID 92696231
(3S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide
CID 98477781
ethyl 4-[3-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate
CID 24789953
ethyl 4-[(3S)-3-(dimethylamino)piperidin-1-yl]sulfonylpiperazine-1-carboxylate
CID 95313235
ethyl (3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylate
CID 81318780
N-[2-(azepan-1-yl)ethyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide
CID 4135815
N-[3-(2-ethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-3-carboxamide
CID 46273860
1-(4-methylpiperidin-1-yl)sulfonyl-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-3-carboxamide
CID 46276243
ethyl 4-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329159
N-(2-aminoethyl)-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide
CID 63253133
ethyl 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate
CID 55860149
(3R)-1-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 92696521

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-[2-(azepan-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3S)-3-[2-(azepan-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate (CID 92696228) is ethyl 4-[(3S)-3-[2-(azepan-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-3-[2-(azepan-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-3-[2-(azepan-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@H](C(=O)NCCN3CCCCCC3)C2)CC1.
What is the InChIKey of ethyl 4-[(3S)-3-[2-(azepan-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The InChIKey is ZMBYUEFOYPDMBW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H39N5O5S/c1-2-31-21(28)24-14-16-25(17-15-24)32(29,30)26-12-7-8-19(18-26)20(27)22-9-13-23-10-5-3-4-6-11-23/h19H,2-18H2,1H3,(H,22,27)/t19-/m0/s1.
What are the key properties of ethyl 4-[(3S)-3-[2-(azepan-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[(3S)-3-[2-(azepan-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate has a molecular weight of 473.64 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-3-[2-(azepan-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 92696228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).