1-(4-methylphenyl)sulfonyl-4-[(5-phenyltetrazol-2-yl)methyl]piperazin-4-ium

C19H23N6O2S+ — CID 8008676

IUPAC1-(4-methylphenyl)sulfonyl-4-[(5-phenyltetrazol-2-yl)methyl]piperazin-4-ium
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](Cn3nnc(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C19H22N6O2S/c1-16-7-9-18(10-8-16)28(26,27)24-13-11-23(12-14-24)15-25-21-19(20-22-25)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3/p+1
InChIKeyJXXKMNAKLRQLAR-UHFFFAOYSA-O
MW399.50 g/mol
LogP0.20
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-4-[(5-phenyltetrazol-2-yl)methyl]piperazin-4-ium

1-(4-methylphenyl)sulfonyl-4-[(5-phenyltetrazol-2-yl)methyl]piperazin-4-ium (PubChem CID 8008676) has the molecular formula C19H23N6O2S+ and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-[(5-phenyltetrazol-2-yl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-[(5-phenyltetrazol-2-yl)methyl]piperazin-4-ium
PubChem CID8008676
Molecular FormulaC19H23N6O2S+
Molecular Weight399.50 g/mol
Exact Mass399.16
IUPAC Name1-(4-methylphenyl)sulfonyl-4-[(5-phenyltetrazol-2-yl)methyl]piperazin-4-ium
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](Cn3nnc(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C19H22N6O2S/c1-16-7-9-18(10-8-16)28(26,27)24-13-11-23(12-14-24)15-25-21-19(20-22-25)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3/p+1
InChIKeyJXXKMNAKLRQLAR-UHFFFAOYSA-O
XLogP0.20
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
4-[3-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]phenyl]sulfonylmorpholine
CID 7465712
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
CID 1147933
5,6-dimethyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-oxopyridazine-4-carbonitrile
CID 9235291
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135849148
2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8743178
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 2641596
5-(furan-2-yl)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 2426659
1-[(2S)-butan-2-yl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 6944872
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[(5-phenyltetrazol-2-yl)methyl]piperazin-4-ium?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[(5-phenyltetrazol-2-yl)methyl]piperazin-4-ium (CID 8008676) is 1-(4-methylphenyl)sulfonyl-4-[(5-phenyltetrazol-2-yl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-[(5-phenyltetrazol-2-yl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-[(5-phenyltetrazol-2-yl)methyl]piperazin-4-ium is Cc1ccc(S(=O)(=O)N2CC[NH+](Cn3nnc(-c4ccccc4)n3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-[(5-phenyltetrazol-2-yl)methyl]piperazin-4-ium?
The InChIKey is JXXKMNAKLRQLAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N6O2S/c1-16-7-9-18(10-8-16)28(26,27)24-13-11-23(12-14-24)15-25-21-19(20-22-25)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3/p+1.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-[(5-phenyltetrazol-2-yl)methyl]piperazin-4-ium?
1-(4-methylphenyl)sulfonyl-4-[(5-phenyltetrazol-2-yl)methyl]piperazin-4-ium has a molecular weight of 399.50 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-[(5-phenyltetrazol-2-yl)methyl]piperazin-4-ium is sourced from PubChem (CID 8008676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).