2-methyl-1-[4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one

C23H28N6O3S — CID 55988977

IUPAC2-methyl-1-[4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(Cc2nnnn2-c2ccc(S(C)(=O)=O)cc2)CC1)c1ccccc1
InChIInChI=1S/C23H28N6O3S/c1-23(2,18-7-5-4-6-8-18)22(30)28-15-13-27(14-16-28)17-21-24-25-26-29(21)19-9-11-20(12-10-19)33(3,31)32/h4-12H,13-17H2,1-3H3
InChIKeyRISDHOQNTAJLBD-UHFFFAOYSA-N
MW468.58 g/mol
LogP1.69
Rot. Bonds6

About 2-methyl-1-[4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one

2-methyl-1-[4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one (PubChem CID 55988977) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-methyl-1-[4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one
PubChem CID55988977
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name2-methyl-1-[4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(Cc2nnnn2-c2ccc(S(C)(=O)=O)cc2)CC1)c1ccccc1
InChIInChI=1S/C23H28N6O3S/c1-23(2,18-7-5-4-6-8-18)22(30)28-15-13-27(14-16-28)17-21-24-25-26-29(21)19-9-11-20(12-10-19)33(3,31)32/h4-12H,13-17H2,1-3H3
InChIKeyRISDHOQNTAJLBD-UHFFFAOYSA-N
XLogP1.69
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one?
The IUPAC name of 2-methyl-1-[4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one (CID 55988977) is 2-methyl-1-[4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one?
The canonical SMILES for 2-methyl-1-[4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one is CC(C)(C(=O)N1CCN(Cc2nnnn2-c2ccc(S(C)(=O)=O)cc2)CC1)c1ccccc1.
What is the InChIKey of 2-methyl-1-[4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one?
The InChIKey is RISDHOQNTAJLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-23(2,18-7-5-4-6-8-18)22(30)28-15-13-27(14-16-28)17-21-24-25-26-29(21)19-9-11-20(12-10-19)33(3,31)32/h4-12H,13-17H2,1-3H3.
What are the key properties of 2-methyl-1-[4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one?
2-methyl-1-[4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one has a molecular weight of 468.58 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 55988977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).