1-(3-bromophenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine

C17H20BrN3O2S — CID 51563381

IUPAC1-(3-bromophenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine
SMILESO=S(=O)(c1cccc(Br)c1)N1CCN(CCc2ccccn2)CC1
InChIInChI=1S/C17H20BrN3O2S/c18-15-4-3-6-17(14-15)24(22,23)21-12-10-20(11-13-21)9-7-16-5-1-2-8-19-16/h1-6,8,14H,7,9-13H2
InChIKeyACNRJHOJFUTDQI-UHFFFAOYSA-N
MW410.34 g/mol
LogP2.39
Rot. Bonds5

About 1-(3-bromophenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine

1-(3-bromophenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine (PubChem CID 51563381) has the molecular formula C17H20BrN3O2S and a molecular weight of 410.34 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine
PubChem CID51563381
Molecular FormulaC17H20BrN3O2S
Molecular Weight410.34 g/mol
Exact Mass409.05
IUPAC Name1-(3-bromophenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine
SMILESO=S(=O)(c1cccc(Br)c1)N1CCN(CCc2ccccn2)CC1
InChIInChI=1S/C17H20BrN3O2S/c18-15-4-3-6-17(14-15)24(22,23)21-12-10-20(11-13-21)9-7-16-5-1-2-8-19-16/h1-6,8,14H,7,9-13H2
InChIKeyACNRJHOJFUTDQI-UHFFFAOYSA-N
XLogP2.39
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine?
The IUPAC name of 1-(3-bromophenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine (CID 51563381) is 1-(3-bromophenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine.
What is the SMILES notation for 1-(3-bromophenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine?
The canonical SMILES for 1-(3-bromophenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine is O=S(=O)(c1cccc(Br)c1)N1CCN(CCc2ccccn2)CC1.
What is the InChIKey of 1-(3-bromophenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine?
The InChIKey is ACNRJHOJFUTDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2S/c18-15-4-3-6-17(14-15)24(22,23)21-12-10-20(11-13-21)9-7-16-5-1-2-8-19-16/h1-6,8,14H,7,9-13H2.
What are the key properties of 1-(3-bromophenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine?
1-(3-bromophenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine has a molecular weight of 410.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine is sourced from PubChem (CID 51563381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).