1-methyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole

C20H24N4O2S — CID 3245046

IUPAC1-methyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4n3C)CC2)cc1
InChIInChI=1S/C20H24N4O2S/c1-16-7-9-17(10-8-16)27(25,26)24-13-11-23(12-14-24)15-20-21-18-5-3-4-6-19(18)22(20)2/h3-10H,11-15H2,1-2H3
InChIKeyHCJTYUNSXWECJD-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.39
Rot. Bonds4

About 1-methyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole

1-methyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole (PubChem CID 3245046) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-methyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole.

Molecular Properties

Compound Name1-methyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole
PubChem CID3245046
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name1-methyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4n3C)CC2)cc1
InChIInChI=1S/C20H24N4O2S/c1-16-7-9-17(10-8-16)27(25,26)24-13-11-23(12-14-24)15-20-21-18-5-3-4-6-19(18)22(20)2/h3-10H,11-15H2,1-2H3
InChIKeyHCJTYUNSXWECJD-UHFFFAOYSA-N
XLogP2.39
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole?
The IUPAC name of 1-methyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole (CID 3245046) is 1-methyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole.
What is the SMILES notation for 1-methyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole?
The canonical SMILES for 1-methyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole is Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4n3C)CC2)cc1.
What is the InChIKey of 1-methyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole?
The InChIKey is HCJTYUNSXWECJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-16-7-9-17(10-8-16)27(25,26)24-13-11-23(12-14-24)15-20-21-18-5-3-4-6-19(18)22(20)2/h3-10H,11-15H2,1-2H3.
What are the key properties of 1-methyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole?
1-methyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole has a molecular weight of 384.51 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole is sourced from PubChem (CID 3245046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).