1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazine

C14H21BrN2O3S — CID 1258229

IUPAC1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazine
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCN(CC)CC1
InChIInChI=1S/C14H21BrN2O3S/c1-3-16-7-9-17(10-8-16)21(18,19)14-11-12(15)5-6-13(14)20-4-2/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyYVFFKDUCMLLGJI-UHFFFAOYSA-N
MW377.30 g/mol
LogP2.17
Rot. Bonds5

About 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazine

1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazine (PubChem CID 1258229) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazine.

Molecular Properties

Compound Name1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazine
PubChem CID1258229
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazine
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCN(CC)CC1
InChIInChI=1S/C14H21BrN2O3S/c1-3-16-7-9-17(10-8-16)21(18,19)14-11-12(15)5-6-13(14)20-4-2/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyYVFFKDUCMLLGJI-UHFFFAOYSA-N
XLogP2.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazine?
The IUPAC name of 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazine (CID 1258229) is 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazine.
What is the SMILES notation for 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazine?
The canonical SMILES for 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazine is CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(CC)CC1.
What is the InChIKey of 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazine?
The InChIKey is YVFFKDUCMLLGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c1-3-16-7-9-17(10-8-16)21(18,19)14-11-12(15)5-6-13(14)20-4-2/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazine?
1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazine has a molecular weight of 377.30 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazine is sourced from PubChem (CID 1258229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).