1-benzylsulfonyl-4-[(5-thiophen-2-yltetrazol-2-yl)methyl]piperazin-4-ium

C17H21N6O2S2+ — CID 8892674

IUPAC1-benzylsulfonyl-4-[(5-thiophen-2-yltetrazol-2-yl)methyl]piperazin-4-ium
SMILESO=S(=O)(Cc1ccccc1)N1CC[NH+](Cn2nnc(-c3cccs3)n2)CC1
InChIInChI=1S/C17H20N6O2S2/c24-27(25,13-15-5-2-1-3-6-15)22-10-8-21(9-11-22)14-23-19-17(18-20-23)16-7-4-12-26-16/h1-7,12H,8-11,13-14H2/p+1
InChIKeyQIJHCSZYJOBTIU-UHFFFAOYSA-O
MW405.53 g/mol
LogP0.09
Rot. Bonds6

About 1-benzylsulfonyl-4-[(5-thiophen-2-yltetrazol-2-yl)methyl]piperazin-4-ium

1-benzylsulfonyl-4-[(5-thiophen-2-yltetrazol-2-yl)methyl]piperazin-4-ium (PubChem CID 8892674) has the molecular formula C17H21N6O2S2+ and a molecular weight of 405.53 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-[(5-thiophen-2-yltetrazol-2-yl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-benzylsulfonyl-4-[(5-thiophen-2-yltetrazol-2-yl)methyl]piperazin-4-ium
PubChem CID8892674
Molecular FormulaC17H21N6O2S2+
Molecular Weight405.53 g/mol
Exact Mass405.12
IUPAC Name1-benzylsulfonyl-4-[(5-thiophen-2-yltetrazol-2-yl)methyl]piperazin-4-ium
SMILESO=S(=O)(Cc1ccccc1)N1CC[NH+](Cn2nnc(-c3cccs3)n2)CC1
InChIInChI=1S/C17H20N6O2S2/c24-27(25,13-15-5-2-1-3-6-15)22-10-8-21(9-11-22)14-23-19-17(18-20-23)16-7-4-12-26-16/h1-7,12H,8-11,13-14H2/p+1
InChIKeyQIJHCSZYJOBTIU-UHFFFAOYSA-O
XLogP0.09
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-[(5-thiophen-2-yltetrazol-2-yl)methyl]piperazin-4-ium?
The IUPAC name of 1-benzylsulfonyl-4-[(5-thiophen-2-yltetrazol-2-yl)methyl]piperazin-4-ium (CID 8892674) is 1-benzylsulfonyl-4-[(5-thiophen-2-yltetrazol-2-yl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-benzylsulfonyl-4-[(5-thiophen-2-yltetrazol-2-yl)methyl]piperazin-4-ium?
The canonical SMILES for 1-benzylsulfonyl-4-[(5-thiophen-2-yltetrazol-2-yl)methyl]piperazin-4-ium is O=S(=O)(Cc1ccccc1)N1CC[NH+](Cn2nnc(-c3cccs3)n2)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-[(5-thiophen-2-yltetrazol-2-yl)methyl]piperazin-4-ium?
The InChIKey is QIJHCSZYJOBTIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N6O2S2/c24-27(25,13-15-5-2-1-3-6-15)22-10-8-21(9-11-22)14-23-19-17(18-20-23)16-7-4-12-26-16/h1-7,12H,8-11,13-14H2/p+1.
What are the key properties of 1-benzylsulfonyl-4-[(5-thiophen-2-yltetrazol-2-yl)methyl]piperazin-4-ium?
1-benzylsulfonyl-4-[(5-thiophen-2-yltetrazol-2-yl)methyl]piperazin-4-ium has a molecular weight of 405.53 g/mol, XLogP of 0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-[(5-thiophen-2-yltetrazol-2-yl)methyl]piperazin-4-ium is sourced from PubChem (CID 8892674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).