1-benzyl-4-[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine

C19H22N6O2S — CID 1442100

IUPAC1-benzyl-4-[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine
SMILESCc1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)ccc1-n1cnnn1
InChIInChI=1S/C19H22N6O2S/c1-16-13-18(7-8-19(16)25-15-20-21-22-25)28(26,27)24-11-9-23(10-12-24)14-17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3
InChIKeyJEMDTTOQLZXEEU-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.48
Rot. Bonds5

About 1-benzyl-4-[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine

1-benzyl-4-[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine (PubChem CID 1442100) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-benzyl-4-[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-benzyl-4-[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine
PubChem CID1442100
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name1-benzyl-4-[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine
SMILESCc1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)ccc1-n1cnnn1
InChIInChI=1S/C19H22N6O2S/c1-16-13-18(7-8-19(16)25-15-20-21-22-25)28(26,27)24-11-9-23(10-12-24)14-17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3
InChIKeyJEMDTTOQLZXEEU-UHFFFAOYSA-N
XLogP1.48
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine?
The IUPAC name of 1-benzyl-4-[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine (CID 1442100) is 1-benzyl-4-[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-benzyl-4-[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-benzyl-4-[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine is Cc1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)ccc1-n1cnnn1.
What is the InChIKey of 1-benzyl-4-[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine?
The InChIKey is JEMDTTOQLZXEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-16-13-18(7-8-19(16)25-15-20-21-22-25)28(26,27)24-11-9-23(10-12-24)14-17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3.
What are the key properties of 1-benzyl-4-[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine?
1-benzyl-4-[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine has a molecular weight of 398.49 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 1442100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).