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

C22H28N4O2S — CID 2079232

IUPAC2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(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)
InChIKeyFQVFXQDMOUXQPB-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.30
Rot. Bonds4

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

2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole (PubChem CID 2079232) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole
PubChem CID2079232
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(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)
InChIKeyFQVFXQDMOUXQPB-UHFFFAOYSA-N
XLogP3.30
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole (CID 2079232) is 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole is Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)c1C.
What is the InChIKey of 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole?
The InChIKey is FQVFXQDMOUXQPB-UHFFFAOYSA-N. 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).
What are the key properties of 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole?
2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole has a molecular weight of 412.56 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole is sourced from PubChem (CID 2079232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).