1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperazine

C13H19BrN2O3S — CID 65450331

IUPAC1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperazine
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCNC(C)C1
InChIInChI=1S/C13H19BrN2O3S/c1-3-19-12-5-4-11(14)8-13(12)20(17,18)16-7-6-15-10(2)9-16/h4-5,8,10,15H,3,6-7,9H2,1-2H3
InChIKeyQEDPAODHVHOJFG-UHFFFAOYSA-N
MW363.28 g/mol
LogP1.83
Rot. Bonds4

About 1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperazine

1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperazine (PubChem CID 65450331) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperazine.

Molecular Properties

Compound Name1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperazine
PubChem CID65450331
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperazine
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCNC(C)C1
InChIInChI=1S/C13H19BrN2O3S/c1-3-19-12-5-4-11(14)8-13(12)20(17,18)16-7-6-15-10(2)9-16/h4-5,8,10,15H,3,6-7,9H2,1-2H3
InChIKeyQEDPAODHVHOJFG-UHFFFAOYSA-N
XLogP1.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperazine?
The IUPAC name of 1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperazine (CID 65450331) is 1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperazine.
What is the SMILES notation for 1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperazine?
The canonical SMILES for 1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperazine is CCOc1ccc(Br)cc1S(=O)(=O)N1CCNC(C)C1.
What is the InChIKey of 1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperazine?
The InChIKey is QEDPAODHVHOJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-3-19-12-5-4-11(14)8-13(12)20(17,18)16-7-6-15-10(2)9-16/h4-5,8,10,15H,3,6-7,9H2,1-2H3.
What are the key properties of 1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperazine?
1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperazine has a molecular weight of 363.28 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperazine is sourced from PubChem (CID 65450331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).