1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperazine

C13H19BrN2O3S — CID 1295697

IUPAC1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperazine
SMILESCCN1CCN(S(=O)(=O)c2ccc(OC)c(Br)c2)CC1
InChIInChI=1S/C13H19BrN2O3S/c1-3-15-6-8-16(9-7-15)20(17,18)11-4-5-13(19-2)12(14)10-11/h4-5,10H,3,6-9H2,1-2H3
InChIKeyAZTCUBCPFIYARM-UHFFFAOYSA-N
MW363.28 g/mol
LogP1.78
Rot. Bonds4

About 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperazine

1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperazine (PubChem CID 1295697) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperazine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperazine
PubChem CID1295697
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperazine
SMILESCCN1CCN(S(=O)(=O)c2ccc(OC)c(Br)c2)CC1
InChIInChI=1S/C13H19BrN2O3S/c1-3-15-6-8-16(9-7-15)20(17,18)11-4-5-13(19-2)12(14)10-11/h4-5,10H,3,6-9H2,1-2H3
InChIKeyAZTCUBCPFIYARM-UHFFFAOYSA-N
XLogP1.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-Methoxyphenyl)sulfonyl]-4-methylpiperazine
CID 676048
1-((3-Bromo-4-methoxyphenyl)sulfonyl)pyrrolidine
CID 765795
1-Ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240
[4-(3-Bromo-4-methoxyphenyl)sulfonylpiperazin-1-yl]-cyclopropylmethanone
CID 9116113
5-bromo-2-methoxy-N-[2-(4-morpholinyl)ethyl]benzenesulfonamide
CID 1143545
5-bromo-N,N-diethyl-2-methoxybenzenesulfonamide
CID 882981
3-bromo-N-[2-(diethylamino)ethyl]-4-methoxybenzenesulfonamide
CID 2442102
1-[(4-Bromo-2,5-dimethoxyphenyl)sulfonyl]-4-methylpiperazine
CID 660834
3-bromo-N-cyclopropyl-4-methoxybenzenesulfonamide
CID 880441
1-(3-Bromo-4-methoxyphenyl)sulfonylpiperidine
CID 738615
1-[(3-Bromo-4-methoxyphenyl)sulfonyl]azepane
CID 800461
1-((3-Bromo-4-methoxyphenyl)sulfonyl)-4-methylpiperidine
CID 846306

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperazine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperazine (CID 1295697) is 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperazine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperazine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperazine is CCN1CCN(S(=O)(=O)c2ccc(OC)c(Br)c2)CC1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperazine?
The InChIKey is AZTCUBCPFIYARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-3-15-6-8-16(9-7-15)20(17,18)11-4-5-13(19-2)12(14)10-11/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperazine?
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperazine has a molecular weight of 363.28 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperazine is sourced from PubChem (CID 1295697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).