1-butylsulfonyl-4-(3-chloro-4-methoxyphenyl)piperazine

C15H23ClN2O3S — CID 113077135

IUPAC1-butylsulfonyl-4-(3-chloro-4-methoxyphenyl)piperazine
SMILESCCCCS(=O)(=O)N1CCN(c2ccc(OC)c(Cl)c2)CC1
InChIInChI=1S/C15H23ClN2O3S/c1-3-4-11-22(19,20)18-9-7-17(8-10-18)13-5-6-15(21-2)14(16)12-13/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeyAQZZVBDQKDYJPD-UHFFFAOYSA-N
MW346.88 g/mol
LogP2.60
Rot. Bonds6

About 1-butylsulfonyl-4-(3-chloro-4-methoxyphenyl)piperazine

1-butylsulfonyl-4-(3-chloro-4-methoxyphenyl)piperazine (PubChem CID 113077135) has the molecular formula C15H23ClN2O3S and a molecular weight of 346.88 g/mol. Its IUPAC name is 1-butylsulfonyl-4-(3-chloro-4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-butylsulfonyl-4-(3-chloro-4-methoxyphenyl)piperazine
PubChem CID113077135
Molecular FormulaC15H23ClN2O3S
Molecular Weight346.88 g/mol
Exact Mass346.11
IUPAC Name1-butylsulfonyl-4-(3-chloro-4-methoxyphenyl)piperazine
SMILESCCCCS(=O)(=O)N1CCN(c2ccc(OC)c(Cl)c2)CC1
InChIInChI=1S/C15H23ClN2O3S/c1-3-4-11-22(19,20)18-9-7-17(8-10-18)13-5-6-15(21-2)14(16)12-13/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeyAQZZVBDQKDYJPD-UHFFFAOYSA-N
XLogP2.60
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 113077144
1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 113077138
1-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-4-methylpiperazine
CID 113079193
1-(3-chloro-4-fluorophenyl)-4-propylsulfonylpiperazine
CID 113076966
1-(3-bromo-4-methylphenyl)-4-butylsulfonylpiperazine
CID 113077343
1-(4-chloro-2,5-dimethoxyphenyl)-4-propylsulfonylpiperazine
CID 113080589
1-(3-chloro-4-methoxyphenyl)-4-(3-chlorophenyl)piperazine
CID 110452715
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine
CID 113075565
4-(4-butylsulfonylpiperazin-1-yl)benzonitrile
CID 113081083
1-(3-chloropropylsulfonyl)-4-(4-methoxyphenyl)piperazine
CID 43654044
1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(3,4-dichlorophenyl)piperazine
CID 1303338
1-butylsulfonyl-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine
CID 113074549

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-4-(3-chloro-4-methoxyphenyl)piperazine?
The IUPAC name of 1-butylsulfonyl-4-(3-chloro-4-methoxyphenyl)piperazine (CID 113077135) is 1-butylsulfonyl-4-(3-chloro-4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-butylsulfonyl-4-(3-chloro-4-methoxyphenyl)piperazine?
The canonical SMILES for 1-butylsulfonyl-4-(3-chloro-4-methoxyphenyl)piperazine is CCCCS(=O)(=O)N1CCN(c2ccc(OC)c(Cl)c2)CC1.
What is the InChIKey of 1-butylsulfonyl-4-(3-chloro-4-methoxyphenyl)piperazine?
The InChIKey is AQZZVBDQKDYJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O3S/c1-3-4-11-22(19,20)18-9-7-17(8-10-18)13-5-6-15(21-2)14(16)12-13/h5-6,12H,3-4,7-11H2,1-2H3.
What are the key properties of 1-butylsulfonyl-4-(3-chloro-4-methoxyphenyl)piperazine?
1-butylsulfonyl-4-(3-chloro-4-methoxyphenyl)piperazine has a molecular weight of 346.88 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-4-(3-chloro-4-methoxyphenyl)piperazine is sourced from PubChem (CID 113077135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).