2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-benzimidazole

C22H29N4O2S+ — CID 7853646

IUPAC2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-benzimidazole
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](Cc3nc4ccccc4[nH]3)CC2)c1C
InChIInChI=1S/C22H28N4O2S/c1-15-13-16(2)18(4)22(17(15)3)29(27,28)26-11-9-25(10-12-26)14-21-23-19-7-5-6-8-20(19)24-21/h5-8,13H,9-12,14H2,1-4H3,(H,23,24)/p+1
InChIKeyFQVFXQDMOUXQPB-UHFFFAOYSA-O
MW413.57 g/mol
LogP1.89
Rot. Bonds4

About 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-benzimidazole

2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-benzimidazole (PubChem CID 7853646) has the molecular formula C22H29N4O2S+ and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-benzimidazole
PubChem CID7853646
Molecular FormulaC22H29N4O2S+
Molecular Weight413.57 g/mol
Exact Mass413.20
IUPAC Name2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-benzimidazole
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](Cc3nc4ccccc4[nH]3)CC2)c1C
InChIInChI=1S/C22H28N4O2S/c1-15-13-16(2)18(4)22(17(15)3)29(27,28)26-11-9-25(10-12-26)14-21-23-19-7-5-6-8-20(19)24-21/h5-8,13H,9-12,14H2,1-4H3,(H,23,24)/p+1
InChIKeyFQVFXQDMOUXQPB-UHFFFAOYSA-O
XLogP1.89
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135724919
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135849148
1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium
CID 7406129
N-[(2-chlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2500391
1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride
CID 71903213
N-ethyl-2-[[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 8688792
1-(3,4-dimethylphenyl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 19684793
2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole
CID 112770759
5-methyl-4-propan-2-yl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phenol
CID 2502899
1-[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]imidazolidin-2-one
CID 8747738
N-(1H-benzimidazol-2-ylmethyl)pyrrolidine-1-sulfonamide
CID 78991651
N-(1H-benzimidazol-2-ylmethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2333186

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-benzimidazole (CID 7853646) is 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-benzimidazole is Cc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](Cc3nc4ccccc4[nH]3)CC2)c1C.
What is the InChIKey of 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-benzimidazole?
The InChIKey is FQVFXQDMOUXQPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N4O2S/c1-15-13-16(2)18(4)22(17(15)3)29(27,28)26-11-9-25(10-12-26)14-21-23-19-7-5-6-8-20(19)24-21/h5-8,13H,9-12,14H2,1-4H3,(H,23,24)/p+1.
What are the key properties of 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-benzimidazole?
2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-benzimidazole has a molecular weight of 413.57 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-benzimidazole is sourced from PubChem (CID 7853646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).