1-butylsulfonyl-4-(3-chlorophenyl)piperazine

C14H21ClN2O2S — CID 6464288

IUPAC1-butylsulfonyl-4-(3-chlorophenyl)piperazine
SMILESCCCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H21ClN2O2S/c1-2-3-11-20(18,19)17-9-7-16(8-10-17)14-6-4-5-13(15)12-14/h4-6,12H,2-3,7-11H2,1H3
InChIKeyOKKBGWRIJHIMLI-UHFFFAOYSA-N
MW316.85 g/mol
LogP2.59
Rot. Bonds5

About 1-butylsulfonyl-4-(3-chlorophenyl)piperazine

1-butylsulfonyl-4-(3-chlorophenyl)piperazine (PubChem CID 6464288) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 1-butylsulfonyl-4-(3-chlorophenyl)piperazine.

Molecular Properties

Compound Name1-butylsulfonyl-4-(3-chlorophenyl)piperazine
PubChem CID6464288
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name1-butylsulfonyl-4-(3-chlorophenyl)piperazine
SMILESCCCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H21ClN2O2S/c1-2-3-11-20(18,19)17-9-7-16(8-10-17)14-6-4-5-13(15)12-14/h4-6,12H,2-3,7-11H2,1H3
InChIKeyOKKBGWRIJHIMLI-UHFFFAOYSA-N
XLogP2.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-4-(3-chlorophenyl)piperazine?
The IUPAC name of 1-butylsulfonyl-4-(3-chlorophenyl)piperazine (CID 6464288) is 1-butylsulfonyl-4-(3-chlorophenyl)piperazine.
What is the SMILES notation for 1-butylsulfonyl-4-(3-chlorophenyl)piperazine?
The canonical SMILES for 1-butylsulfonyl-4-(3-chlorophenyl)piperazine is CCCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-butylsulfonyl-4-(3-chlorophenyl)piperazine?
The InChIKey is OKKBGWRIJHIMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-2-3-11-20(18,19)17-9-7-16(8-10-17)14-6-4-5-13(15)12-14/h4-6,12H,2-3,7-11H2,1H3.
What are the key properties of 1-butylsulfonyl-4-(3-chlorophenyl)piperazine?
1-butylsulfonyl-4-(3-chlorophenyl)piperazine has a molecular weight of 316.85 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-4-(3-chlorophenyl)piperazine is sourced from PubChem (CID 6464288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).