1-ethylsulfonyl-4-(4-phenylbutan-2-yl)piperazine

C16H26N2O2S — CID 2902684

IUPAC1-ethylsulfonyl-4-(4-phenylbutan-2-yl)piperazine
SMILESCCS(=O)(=O)N1CCN(C(C)CCc2ccccc2)CC1
InChIInChI=1S/C16H26N2O2S/c1-3-21(19,20)18-13-11-17(12-14-18)15(2)9-10-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3
InChIKeyKLMWFTADYZTZLP-UHFFFAOYSA-N
MW310.46 g/mol
LogP1.98
Rot. Bonds6

About 1-ethylsulfonyl-4-(4-phenylbutan-2-yl)piperazine

1-ethylsulfonyl-4-(4-phenylbutan-2-yl)piperazine (PubChem CID 2902684) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-(4-phenylbutan-2-yl)piperazine.

Molecular Properties

Compound Name1-ethylsulfonyl-4-(4-phenylbutan-2-yl)piperazine
PubChem CID2902684
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-ethylsulfonyl-4-(4-phenylbutan-2-yl)piperazine
SMILESCCS(=O)(=O)N1CCN(C(C)CCc2ccccc2)CC1
InChIInChI=1S/C16H26N2O2S/c1-3-21(19,20)18-13-11-17(12-14-18)15(2)9-10-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3
InChIKeyKLMWFTADYZTZLP-UHFFFAOYSA-N
XLogP1.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-(4-phenylbutan-2-yl)piperazine?
The IUPAC name of 1-ethylsulfonyl-4-(4-phenylbutan-2-yl)piperazine (CID 2902684) is 1-ethylsulfonyl-4-(4-phenylbutan-2-yl)piperazine.
What is the SMILES notation for 1-ethylsulfonyl-4-(4-phenylbutan-2-yl)piperazine?
The canonical SMILES for 1-ethylsulfonyl-4-(4-phenylbutan-2-yl)piperazine is CCS(=O)(=O)N1CCN(C(C)CCc2ccccc2)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-(4-phenylbutan-2-yl)piperazine?
The InChIKey is KLMWFTADYZTZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-3-21(19,20)18-13-11-17(12-14-18)15(2)9-10-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-4-(4-phenylbutan-2-yl)piperazine?
1-ethylsulfonyl-4-(4-phenylbutan-2-yl)piperazine has a molecular weight of 310.46 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-(4-phenylbutan-2-yl)piperazine is sourced from PubChem (CID 2902684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).