1-benzhydryl-4-methylsulfonylpiperazine

C18H22N2O2S — CID 774082

IUPAC1-benzhydryl-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C18H22N2O2S/c1-23(21,22)20-14-12-19(13-15-20)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
InChIKeyKXKLXYXZMHPGOW-UHFFFAOYSA-N
MW330.45 g/mol
LogP2.35
Rot. Bonds4

About 1-benzhydryl-4-methylsulfonylpiperazine

1-benzhydryl-4-methylsulfonylpiperazine (PubChem CID 774082) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-benzhydryl-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-benzhydryl-4-methylsulfonylpiperazine
PubChem CID774082
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-benzhydryl-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C18H22N2O2S/c1-23(21,22)20-14-12-19(13-15-20)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
InChIKeyKXKLXYXZMHPGOW-UHFFFAOYSA-N
XLogP2.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-methylsulfonylpiperazine?
The IUPAC name of 1-benzhydryl-4-methylsulfonylpiperazine (CID 774082) is 1-benzhydryl-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-benzhydryl-4-methylsulfonylpiperazine?
The canonical SMILES for 1-benzhydryl-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-benzhydryl-4-methylsulfonylpiperazine?
The InChIKey is KXKLXYXZMHPGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-23(21,22)20-14-12-19(13-15-20)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3.
What are the key properties of 1-benzhydryl-4-methylsulfonylpiperazine?
1-benzhydryl-4-methylsulfonylpiperazine has a molecular weight of 330.45 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-methylsulfonylpiperazine is sourced from PubChem (CID 774082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).