1-(3-bromo-4-methylphenyl)-4-butylsulfonylpiperazine

C15H23BrN2O2S — CID 113077343

IUPAC1-(3-bromo-4-methylphenyl)-4-butylsulfonylpiperazine
SMILESCCCCS(=O)(=O)N1CCN(c2ccc(C)c(Br)c2)CC1
InChIInChI=1S/C15H23BrN2O2S/c1-3-4-11-21(19,20)18-9-7-17(8-10-18)14-6-5-13(2)15(16)12-14/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeyKOYSNRLMIUUAPM-UHFFFAOYSA-N
MW375.33 g/mol
LogP3.01
Rot. Bonds5

About 1-(3-bromo-4-methylphenyl)-4-butylsulfonylpiperazine

1-(3-bromo-4-methylphenyl)-4-butylsulfonylpiperazine (PubChem CID 113077343) has the molecular formula C15H23BrN2O2S and a molecular weight of 375.33 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-4-butylsulfonylpiperazine.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-4-butylsulfonylpiperazine
PubChem CID113077343
Molecular FormulaC15H23BrN2O2S
Molecular Weight375.33 g/mol
Exact Mass374.07
IUPAC Name1-(3-bromo-4-methylphenyl)-4-butylsulfonylpiperazine
SMILESCCCCS(=O)(=O)N1CCN(c2ccc(C)c(Br)c2)CC1
InChIInChI=1S/C15H23BrN2O2S/c1-3-4-11-21(19,20)18-9-7-17(8-10-18)14-6-5-13(2)15(16)12-14/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeyKOYSNRLMIUUAPM-UHFFFAOYSA-N
XLogP3.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-bromo-4-methylphenyl)-4-butylsulfonylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-4-methylpiperazine
CID 113079193
1-hexylsulfonyl-4-(3-methylphenyl)piperazine
CID 166955658
1-(3-bromophenyl)-4-propylsulfonylpiperazine
CID 113079446
1-butylsulfonyl-4-(3-chloro-4-methoxyphenyl)piperazine
CID 113077135
4-(4-butylsulfonylpiperazin-1-yl)benzonitrile
CID 113081083
1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine
CID 113079245
4-(4-propylsulfonylpiperazin-1-yl)phenol
CID 2422978
1-butylsulfonyl-4-(2-methylphenyl)sulfonylpiperazine
CID 110819064
1-(3-chloro-4-fluorophenyl)-4-propylsulfonylpiperazine
CID 113076966
4-(4-bromo-3-methylphenyl)-N-ethylpiperazine-1-sulfonamide
CID 110608494
2-(4-butylsulfonylpiperazin-1-yl)-1-(3,4-dimethylphenyl)ethanone
CID 110366556
2-(4-butylsulfonylpiperazin-1-yl)pyrimidine
CID 6466592

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-4-butylsulfonylpiperazine?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-4-butylsulfonylpiperazine (CID 113077343) is 1-(3-bromo-4-methylphenyl)-4-butylsulfonylpiperazine.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-4-butylsulfonylpiperazine?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-4-butylsulfonylpiperazine is CCCCS(=O)(=O)N1CCN(c2ccc(C)c(Br)c2)CC1.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-4-butylsulfonylpiperazine?
The InChIKey is KOYSNRLMIUUAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2S/c1-3-4-11-21(19,20)18-9-7-17(8-10-18)14-6-5-13(2)15(16)12-14/h5-6,12H,3-4,7-11H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-4-butylsulfonylpiperazine?
1-(3-bromo-4-methylphenyl)-4-butylsulfonylpiperazine has a molecular weight of 375.33 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-4-butylsulfonylpiperazine is sourced from PubChem (CID 113077343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).