1-butylsulfonyl-4-(5-chloro-2-methylphenyl)piperazine

C15H23ClN2O2S — CID 6465756

IUPAC1-butylsulfonyl-4-(5-chloro-2-methylphenyl)piperazine
SMILESCCCCS(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C15H23ClN2O2S/c1-3-4-11-21(19,20)18-9-7-17(8-10-18)15-12-14(16)6-5-13(15)2/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeyIBYKWYAVCVXNKR-UHFFFAOYSA-N
MW330.88 g/mol
LogP2.90
Rot. Bonds5

About 1-butylsulfonyl-4-(5-chloro-2-methylphenyl)piperazine

1-butylsulfonyl-4-(5-chloro-2-methylphenyl)piperazine (PubChem CID 6465756) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 1-butylsulfonyl-4-(5-chloro-2-methylphenyl)piperazine.

Molecular Properties

Compound Name1-butylsulfonyl-4-(5-chloro-2-methylphenyl)piperazine
PubChem CID6465756
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name1-butylsulfonyl-4-(5-chloro-2-methylphenyl)piperazine
SMILESCCCCS(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C15H23ClN2O2S/c1-3-4-11-21(19,20)18-9-7-17(8-10-18)15-12-14(16)6-5-13(15)2/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeyIBYKWYAVCVXNKR-UHFFFAOYSA-N
XLogP2.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-4-(5-chloro-2-methylphenyl)piperazine?
The IUPAC name of 1-butylsulfonyl-4-(5-chloro-2-methylphenyl)piperazine (CID 6465756) is 1-butylsulfonyl-4-(5-chloro-2-methylphenyl)piperazine.
What is the SMILES notation for 1-butylsulfonyl-4-(5-chloro-2-methylphenyl)piperazine?
The canonical SMILES for 1-butylsulfonyl-4-(5-chloro-2-methylphenyl)piperazine is CCCCS(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 1-butylsulfonyl-4-(5-chloro-2-methylphenyl)piperazine?
The InChIKey is IBYKWYAVCVXNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-3-4-11-21(19,20)18-9-7-17(8-10-18)15-12-14(16)6-5-13(15)2/h5-6,12H,3-4,7-11H2,1-2H3.
What are the key properties of 1-butylsulfonyl-4-(5-chloro-2-methylphenyl)piperazine?
1-butylsulfonyl-4-(5-chloro-2-methylphenyl)piperazine has a molecular weight of 330.88 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-4-(5-chloro-2-methylphenyl)piperazine is sourced from PubChem (CID 6465756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).