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

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

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Related Compounds

3-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-1H-benzimidazol-2-one
CID 8932842
(1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol
CID 9248196
1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
CID 8586992
1-benzylsulfonyl-4-[(2-bromophenyl)methyl]piperazin-4-ium
CID 9443287
3-[[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]propanoic acid
CID 43354761
propan-2-yl 2-(5-thiophen-2-yltetrazol-2-yl)acetate
CID 862090
2-[[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetic acid
CID 43354422
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
CID 17475815
2-[cyclopropyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetic acid
CID 60827025
N-(2-ethylphenyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 646110
4-(4-benzylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 9109711
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8694098

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).