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

C18H34N4O5S — CID 4298614

IUPACethyl 4-[3-(3-methylbutylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCC(C)C)C2)CC1
InChIInChI=1S/C18H34N4O5S/c1-4-27-18(24)20-10-12-21(13-11-20)28(25,26)22-9-5-6-16(14-22)17(23)19-8-7-15(2)3/h15-16H,4-14H2,1-3H3,(H,19,23)
InChIKeyUREPZRFZGVXYOR-UHFFFAOYSA-N
MW418.56 g/mol
LogP0.88
Rot. Bonds7

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

ethyl 4-[3-(3-methylbutylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate (PubChem CID 4298614) has the molecular formula C18H34N4O5S and a molecular weight of 418.56 g/mol. Its IUPAC name is ethyl 4-[3-(3-methylbutylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-methylbutylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate
PubChem CID4298614
Molecular FormulaC18H34N4O5S
Molecular Weight418.56 g/mol
Exact Mass418.22
IUPAC Nameethyl 4-[3-(3-methylbutylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCC(C)C)C2)CC1
InChIInChI=1S/C18H34N4O5S/c1-4-27-18(24)20-10-12-21(13-11-20)28(25,26)22-9-5-6-16(14-22)17(23)19-8-7-15(2)3/h15-16H,4-14H2,1-3H3,(H,19,23)
InChIKeyUREPZRFZGVXYOR-UHFFFAOYSA-N
XLogP0.88
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-methylbutylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(3-methylbutylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate (CID 4298614) is ethyl 4-[3-(3-methylbutylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-methylbutylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-methylbutylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCC(C)C)C2)CC1.
What is the InChIKey of ethyl 4-[3-(3-methylbutylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The InChIKey is UREPZRFZGVXYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O5S/c1-4-27-18(24)20-10-12-21(13-11-20)28(25,26)22-9-5-6-16(14-22)17(23)19-8-7-15(2)3/h15-16H,4-14H2,1-3H3,(H,19,23).
What are the key properties of ethyl 4-[3-(3-methylbutylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[3-(3-methylbutylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate has a molecular weight of 418.56 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-methylbutylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 4298614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).