2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole

C20H24N4O2S — CID 3468329

IUPAC2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1C
InChIInChI=1S/C20H24N4O2S/c1-15-7-8-17(13-16(15)2)27(25,26)24-11-9-23(10-12-24)14-20-21-18-5-3-4-6-19(18)22-20/h3-8,13H,9-12,14H2,1-2H3,(H,21,22)
InChIKeyMFXOURQSRUKQMX-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.69
Rot. Bonds4

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

2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole (PubChem CID 3468329) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole
PubChem CID3468329
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1C
InChIInChI=1S/C20H24N4O2S/c1-15-7-8-17(13-16(15)2)27(25,26)24-11-9-23(10-12-24)14-20-21-18-5-3-4-6-19(18)22-20/h3-8,13H,9-12,14H2,1-2H3,(H,21,22)
InChIKeyMFXOURQSRUKQMX-UHFFFAOYSA-N
XLogP2.69
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Grapiprant
CID 11677589
1-(4-methylbenzenesulfonyl)-1H-1,3-benzodiazol-2-amine
CID 1088438
Pf-05212377
CID 46203710
2-{2-[(4-methylphenyl)sulfonyl]ethyl}-1H-benzimidazole
CID 685518
2-Methyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 755364
N-[2-(2,5-diphenyl-1H-imidazol-4-yl)ethyl]-4-pentylbenzene-1-sulfonamide
CID 24825344
4-(5-Benzenesulfonylamino-1-methyl-1H-benzoimidazol-2-ylmethyl)-benzamidine
CID 446805
N-(2-((4-benzylpiperidin-1-yl)methyl)benzimidazol-5-yl)methanesulfonamide
CID 9822219
2-{2-[(3,4-dimethylphenyl)sulfonyl]ethyl}-1H-benzimidazole
CID 773571
4-fluoro-3-methyl-N-(2-methyl-1H-benzimidazol-5-yl)benzenesulfonamide
CID 3160828
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide
CID 780101
A-381393
CID 11301655

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole (CID 3468329) is 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole is Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1C.
What is the InChIKey of 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole?
The InChIKey is MFXOURQSRUKQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-15-7-8-17(13-16(15)2)27(25,26)24-11-9-23(10-12-24)14-20-21-18-5-3-4-6-19(18)22-20/h3-8,13H,9-12,14H2,1-2H3,(H,21,22).
What are the key properties of 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole?
2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole has a molecular weight of 384.51 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole is sourced from PubChem (CID 3468329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).