ethyl 4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate

C17H24BrN3O5S2 — CID 3242110

IUPACethyl 4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)CC1
InChIInChI=1S/C17H24BrN3O5S2/c1-2-26-17(23)20-11-9-19(10-12-20)16(22)13-5-7-21(8-6-13)28(24,25)15-4-3-14(18)27-15/h3-4,13H,2,5-12H2,1H3
InChIKeyPUEYPYGVTZBSGU-UHFFFAOYSA-N
MW494.43 g/mol
LogP2.21
Rot. Bonds4

About ethyl 4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 3242110) has the molecular formula C17H24BrN3O5S2 and a molecular weight of 494.43 g/mol. Its IUPAC name is ethyl 4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID3242110
Molecular FormulaC17H24BrN3O5S2
Molecular Weight494.43 g/mol
Exact Mass493.03
IUPAC Nameethyl 4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)CC1
InChIInChI=1S/C17H24BrN3O5S2/c1-2-26-17(23)20-11-9-19(10-12-20)16(22)13-5-7-21(8-6-13)28(24,25)15-4-3-14(18)27-15/h3-4,13H,2,5-12H2,1H3
InChIKeyPUEYPYGVTZBSGU-UHFFFAOYSA-N
XLogP2.21
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate (CID 3242110) is ethyl 4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)CC1.
What is the InChIKey of ethyl 4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is PUEYPYGVTZBSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O5S2/c1-2-26-17(23)20-11-9-19(10-12-20)16(22)13-5-7-21(8-6-13)28(24,25)15-4-3-14(18)27-15/h3-4,13H,2,5-12H2,1H3.
What are the key properties of ethyl 4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 494.43 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 3242110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).