1-(3-bromophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine

C16H18BrN3O2S — CID 29352331

IUPAC1-(3-bromophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
SMILESO=S(=O)(c1cccc(Br)c1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C16H18BrN3O2S/c17-15-2-1-3-16(12-15)23(21,22)20-10-8-19(9-11-20)13-14-4-6-18-7-5-14/h1-7,12H,8-11,13H2
InChIKeyAAKNBOYMONILNI-UHFFFAOYSA-N
MW396.31 g/mol
LogP2.35
Rot. Bonds4

About 1-(3-bromophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine

1-(3-bromophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine (PubChem CID 29352331) has the molecular formula C16H18BrN3O2S and a molecular weight of 396.31 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
PubChem CID29352331
Molecular FormulaC16H18BrN3O2S
Molecular Weight396.31 g/mol
Exact Mass395.03
IUPAC Name1-(3-bromophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
SMILESO=S(=O)(c1cccc(Br)c1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C16H18BrN3O2S/c17-15-2-1-3-16(12-15)23(21,22)20-10-8-19(9-11-20)13-14-4-6-18-7-5-14/h1-7,12H,8-11,13H2
InChIKeyAAKNBOYMONILNI-UHFFFAOYSA-N
XLogP2.35
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 52.35
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-(pyridin-4-ylmethyl)piperazine?
The IUPAC name of 1-(3-bromophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine (CID 29352331) is 1-(3-bromophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine.
What is the SMILES notation for 1-(3-bromophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine?
The canonical SMILES for 1-(3-bromophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine is O=S(=O)(c1cccc(Br)c1)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 1-(3-bromophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine?
The InChIKey is AAKNBOYMONILNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2S/c17-15-2-1-3-16(12-15)23(21,22)20-10-8-19(9-11-20)13-14-4-6-18-7-5-14/h1-7,12H,8-11,13H2.
What are the key properties of 1-(3-bromophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine?
1-(3-bromophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine has a molecular weight of 396.31 g/mol, XLogP of 2.35, 4 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-(pyridin-4-ylmethyl)piperazine is sourced from PubChem (CID 29352331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).