1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-ylsulfanylbenzimidazole

C23H30N4O2S2 — CID 71903559

IUPAC1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-ylsulfanylbenzimidazole
SMILESCc1ccc(S(=O)(=O)N2CCN(Cn3c(SC(C)C)nc4ccccc43)CC2)cc1C
InChIInChI=1S/C23H30N4O2S2/c1-17(2)30-23-24-21-7-5-6-8-22(21)27(23)16-25-11-13-26(14-12-25)31(28,29)20-10-9-18(3)19(4)15-20/h5-10,15,17H,11-14,16H2,1-4H3
InChIKeyLGIGDEUMXSZETQ-UHFFFAOYSA-N
MW458.65 g/mol
LogP4.12
Rot. Bonds6

About 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-ylsulfanylbenzimidazole

1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-ylsulfanylbenzimidazole (PubChem CID 71903559) has the molecular formula C23H30N4O2S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-ylsulfanylbenzimidazole.

Molecular Properties

Compound Name1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-ylsulfanylbenzimidazole
PubChem CID71903559
Molecular FormulaC23H30N4O2S2
Molecular Weight458.65 g/mol
Exact Mass458.18
IUPAC Name1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-ylsulfanylbenzimidazole
SMILESCc1ccc(S(=O)(=O)N2CCN(Cn3c(SC(C)C)nc4ccccc43)CC2)cc1C
InChIInChI=1S/C23H30N4O2S2/c1-17(2)30-23-24-21-7-5-6-8-22(21)27(23)16-25-11-13-26(14-12-25)31(28,29)20-10-9-18(3)19(4)15-20/h5-10,15,17H,11-14,16H2,1-4H3
InChIKeyLGIGDEUMXSZETQ-UHFFFAOYSA-N
XLogP4.12
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethylphenyl)sulfonyl-4-(2-propan-2-ylphenyl)piperazine
CID 113076142
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8758111
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 55389787
2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzothiazol-3-one
CID 7480163
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705350
1-(3,4-dimethylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 19683006
1-[(3-chlorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 4849534
2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 26443914
4-[[1-(3,4-dimethylphenyl)sulfonylbenzimidazol-2-yl]methyl]morpholine
CID 71305121
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-indol-1-ylethanone
CID 60550687
1-(3,4-dimethylphenyl)sulfonyl-4-[2-(2-methylphenoxy)ethyl]piperazine
CID 110638277
3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one
CID 110398655

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-ylsulfanylbenzimidazole?
The IUPAC name of 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-ylsulfanylbenzimidazole (CID 71903559) is 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-ylsulfanylbenzimidazole.
What is the SMILES notation for 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-ylsulfanylbenzimidazole?
The canonical SMILES for 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-ylsulfanylbenzimidazole is Cc1ccc(S(=O)(=O)N2CCN(Cn3c(SC(C)C)nc4ccccc43)CC2)cc1C.
What is the InChIKey of 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-ylsulfanylbenzimidazole?
The InChIKey is LGIGDEUMXSZETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S2/c1-17(2)30-23-24-21-7-5-6-8-22(21)27(23)16-25-11-13-26(14-12-25)31(28,29)20-10-9-18(3)19(4)15-20/h5-10,15,17H,11-14,16H2,1-4H3.
What are the key properties of 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-ylsulfanylbenzimidazole?
1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-ylsulfanylbenzimidazole has a molecular weight of 458.65 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-ylsulfanylbenzimidazole is sourced from PubChem (CID 71903559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).