ethyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate

C13H17BrN2O4S — CID 1129613

IUPACethyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H17BrN2O4S/c1-2-20-13(17)15-7-9-16(10-8-15)21(18,19)12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3
InChIKeyYLUZXIOVZYUIAU-UHFFFAOYSA-N
MW377.26 g/mol
LogP1.91
Rot. Bonds3

About ethyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate

ethyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 1129613) has the molecular formula C13H17BrN2O4S and a molecular weight of 377.26 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate
PubChem CID1129613
Molecular FormulaC13H17BrN2O4S
Molecular Weight377.26 g/mol
Exact Mass376.01
IUPAC Nameethyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H17BrN2O4S/c1-2-20-13(17)15-7-9-16(10-8-15)21(18,19)12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3
InChIKeyYLUZXIOVZYUIAU-UHFFFAOYSA-N
XLogP1.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate (CID 1129613) is ethyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of ethyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is YLUZXIOVZYUIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4S/c1-2-20-13(17)15-7-9-16(10-8-15)21(18,19)12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3.
What are the key properties of ethyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 377.26 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 1129613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).