1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine

C12H17BrN2O3S — CID 119961758

IUPAC1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine
SMILESCCOc1ccc(S(=O)(=O)N2CCNCC2)cc1Br
InChIInChI=1S/C12H17BrN2O3S/c1-2-18-12-4-3-10(9-11(12)13)19(16,17)15-7-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3
InChIKeyOLAJCTPJXYVJSR-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.44
Rot. Bonds4

About 1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine

1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine (PubChem CID 119961758) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine
PubChem CID119961758
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine
SMILESCCOc1ccc(S(=O)(=O)N2CCNCC2)cc1Br
InChIInChI=1S/C12H17BrN2O3S/c1-2-18-12-4-3-10(9-11(12)13)19(16,17)15-7-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3
InChIKeyOLAJCTPJXYVJSR-UHFFFAOYSA-N
XLogP1.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane
CID 119963333
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963332
1-[1-(3-bromo-4-ethoxyphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119974938
[1-(3-bromo-4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119972110
1-[4-(4-ethoxyphenoxy)phenyl]sulfonylpiperazine
CID 4738891
3-bromo-4-ethoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 119965919
3-bromo-4-ethoxy-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119967107
1-(3-bromo-4-nitrophenyl)sulfonylpiperazine
CID 119961499
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperidine
CID 61060166
1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 120999396
3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964398
3-bromo-4-ethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721735

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine (CID 119961758) is 1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine is CCOc1ccc(S(=O)(=O)N2CCNCC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine?
The InChIKey is OLAJCTPJXYVJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-2-18-12-4-3-10(9-11(12)13)19(16,17)15-7-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3.
What are the key properties of 1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine?
1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine has a molecular weight of 349.25 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 119961758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).