1-(2-methylphenyl)-4-(oxan-4-ylmethylsulfonyl)piperazine

C17H26N2O3S — CID 126782634

IUPAC1-(2-methylphenyl)-4-(oxan-4-ylmethylsulfonyl)piperazine
SMILESCc1ccccc1N1CCN(S(=O)(=O)CC2CCOCC2)CC1
InChIInChI=1S/C17H26N2O3S/c1-15-4-2-3-5-17(15)18-8-10-19(11-9-18)23(20,21)14-16-6-12-22-13-7-16/h2-5,16H,6-14H2,1H3
InChIKeyZEBSHYGFCWVPHP-UHFFFAOYSA-N
MW338.47 g/mol
LogP1.87
Rot. Bonds4

About 1-(2-methylphenyl)-4-(oxan-4-ylmethylsulfonyl)piperazine

1-(2-methylphenyl)-4-(oxan-4-ylmethylsulfonyl)piperazine (PubChem CID 126782634) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-(oxan-4-ylmethylsulfonyl)piperazine.

Molecular Properties

Compound Name1-(2-methylphenyl)-4-(oxan-4-ylmethylsulfonyl)piperazine
PubChem CID126782634
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name1-(2-methylphenyl)-4-(oxan-4-ylmethylsulfonyl)piperazine
SMILESCc1ccccc1N1CCN(S(=O)(=O)CC2CCOCC2)CC1
InChIInChI=1S/C17H26N2O3S/c1-15-4-2-3-5-17(15)18-8-10-19(11-9-18)23(20,21)14-16-6-12-22-13-7-16/h2-5,16H,6-14H2,1H3
InChIKeyZEBSHYGFCWVPHP-UHFFFAOYSA-N
XLogP1.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-4-(oxan-4-ylmethylsulfonyl)piperazine?
The IUPAC name of 1-(2-methylphenyl)-4-(oxan-4-ylmethylsulfonyl)piperazine (CID 126782634) is 1-(2-methylphenyl)-4-(oxan-4-ylmethylsulfonyl)piperazine.
What is the SMILES notation for 1-(2-methylphenyl)-4-(oxan-4-ylmethylsulfonyl)piperazine?
The canonical SMILES for 1-(2-methylphenyl)-4-(oxan-4-ylmethylsulfonyl)piperazine is Cc1ccccc1N1CCN(S(=O)(=O)CC2CCOCC2)CC1.
What is the InChIKey of 1-(2-methylphenyl)-4-(oxan-4-ylmethylsulfonyl)piperazine?
The InChIKey is ZEBSHYGFCWVPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-15-4-2-3-5-17(15)18-8-10-19(11-9-18)23(20,21)14-16-6-12-22-13-7-16/h2-5,16H,6-14H2,1H3.
What are the key properties of 1-(2-methylphenyl)-4-(oxan-4-ylmethylsulfonyl)piperazine?
1-(2-methylphenyl)-4-(oxan-4-ylmethylsulfonyl)piperazine has a molecular weight of 338.47 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4-(oxan-4-ylmethylsulfonyl)piperazine is sourced from PubChem (CID 126782634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).