1-(3-bromophenyl)-4-propylsulfonylpiperazine

C13H19BrN2O2S — CID 113079446

IUPAC1-(3-bromophenyl)-4-propylsulfonylpiperazine
SMILESCCCS(=O)(=O)N1CCN(c2cccc(Br)c2)CC1
InChIInChI=1S/C13H19BrN2O2S/c1-2-10-19(17,18)16-8-6-15(7-9-16)13-5-3-4-12(14)11-13/h3-5,11H,2,6-10H2,1H3
InChIKeyVRQXREAEBVMEKO-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.31
Rot. Bonds4

About 1-(3-bromophenyl)-4-propylsulfonylpiperazine

1-(3-bromophenyl)-4-propylsulfonylpiperazine (PubChem CID 113079446) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-propylsulfonylpiperazine.

Molecular Properties

Compound Name1-(3-bromophenyl)-4-propylsulfonylpiperazine
PubChem CID113079446
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name1-(3-bromophenyl)-4-propylsulfonylpiperazine
SMILESCCCS(=O)(=O)N1CCN(c2cccc(Br)c2)CC1
InChIInChI=1S/C13H19BrN2O2S/c1-2-10-19(17,18)16-8-6-15(7-9-16)13-5-3-4-12(14)11-13/h3-5,11H,2,6-10H2,1H3
InChIKeyVRQXREAEBVMEKO-UHFFFAOYSA-N
XLogP2.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(4-propylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 113078258
1-(3-bromo-4-methylphenyl)-4-butylsulfonylpiperazine
CID 113077343
1-hexylsulfonyl-4-(3-methylphenyl)piperazine
CID 166955658
4-(4-propylsulfonylpiperazin-1-yl)phenol
CID 2422978
1-(3-chloro-4-fluorophenyl)-4-propylsulfonylpiperazine
CID 113076966
1-(2,6-dichlorophenyl)-4-propylsulfonylpiperazine
CID 113080453
1-[4-(4-methylpiperidin-1-yl)phenyl]-4-propylsulfonylpiperazine
CID 113079079
1-(3-bromophenyl)pyrrolidine
CID 7016459
2-(3-bromophenyl)-4-propylsulfonylmorpholine
CID 110364447
1-(3-bromophenyl)-4-tert-butylpiperazine
CID 68819490
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylethyl]propanamide
CID 18565368
1-(benzenesulfonyl)-4-propylsulfonylpiperazine
CID 719624

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4-propylsulfonylpiperazine?
The IUPAC name of 1-(3-bromophenyl)-4-propylsulfonylpiperazine (CID 113079446) is 1-(3-bromophenyl)-4-propylsulfonylpiperazine.
What is the SMILES notation for 1-(3-bromophenyl)-4-propylsulfonylpiperazine?
The canonical SMILES for 1-(3-bromophenyl)-4-propylsulfonylpiperazine is CCCS(=O)(=O)N1CCN(c2cccc(Br)c2)CC1.
What is the InChIKey of 1-(3-bromophenyl)-4-propylsulfonylpiperazine?
The InChIKey is VRQXREAEBVMEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-2-10-19(17,18)16-8-6-15(7-9-16)13-5-3-4-12(14)11-13/h3-5,11H,2,6-10H2,1H3.
What are the key properties of 1-(3-bromophenyl)-4-propylsulfonylpiperazine?
1-(3-bromophenyl)-4-propylsulfonylpiperazine has a molecular weight of 347.28 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4-propylsulfonylpiperazine is sourced from PubChem (CID 113079446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).