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

C17H19ClN2O2S — CID 1070089

IUPAC1-benzylsulfonyl-4-(3-chlorophenyl)piperazine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H19ClN2O2S/c18-16-7-4-8-17(13-16)19-9-11-20(12-10-19)23(21,22)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2
InChIKeyUWAGONIGUUCHCS-UHFFFAOYSA-N
MW350.87 g/mol
LogP2.99
Rot. Bonds4

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

1-benzylsulfonyl-4-(3-chlorophenyl)piperazine (PubChem CID 1070089) has the molecular formula C17H19ClN2O2S and a molecular weight of 350.87 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-(3-chlorophenyl)piperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-(3-chlorophenyl)piperazine
PubChem CID1070089
Molecular FormulaC17H19ClN2O2S
Molecular Weight350.87 g/mol
Exact Mass350.09
IUPAC Name1-benzylsulfonyl-4-(3-chlorophenyl)piperazine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H19ClN2O2S/c18-16-7-4-8-17(13-16)19-9-11-20(12-10-19)23(21,22)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2
InChIKeyUWAGONIGUUCHCS-UHFFFAOYSA-N
XLogP2.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-(3-chlorophenyl)piperazine?
The IUPAC name of 1-benzylsulfonyl-4-(3-chlorophenyl)piperazine (CID 1070089) is 1-benzylsulfonyl-4-(3-chlorophenyl)piperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-(3-chlorophenyl)piperazine?
The canonical SMILES for 1-benzylsulfonyl-4-(3-chlorophenyl)piperazine is O=S(=O)(Cc1ccccc1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-(3-chlorophenyl)piperazine?
The InChIKey is UWAGONIGUUCHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2S/c18-16-7-4-8-17(13-16)19-9-11-20(12-10-19)23(21,22)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2.
What are the key properties of 1-benzylsulfonyl-4-(3-chlorophenyl)piperazine?
1-benzylsulfonyl-4-(3-chlorophenyl)piperazine has a molecular weight of 350.87 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-(3-chlorophenyl)piperazine is sourced from PubChem (CID 1070089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).