2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-5-chloro-1-methylbenzimidazole

C20H23ClN4O2S — CID 60501515

IUPAC2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-5-chloro-1-methylbenzimidazole
SMILESCn1c(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2cc(Cl)ccc21
InChIInChI=1S/C20H23ClN4O2S/c1-23-19-8-7-17(21)13-18(19)22-20(23)14-24-9-11-25(12-10-24)28(26,27)15-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3
InChIKeyONFHBUUVHHCHSW-UHFFFAOYSA-N
MW418.95 g/mol
LogP2.87
Rot. Bonds5

About 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-5-chloro-1-methylbenzimidazole

2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-5-chloro-1-methylbenzimidazole (PubChem CID 60501515) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-5-chloro-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-5-chloro-1-methylbenzimidazole
PubChem CID60501515
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC Name2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-5-chloro-1-methylbenzimidazole
SMILESCn1c(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2cc(Cl)ccc21
InChIInChI=1S/C20H23ClN4O2S/c1-23-19-8-7-17(21)13-18(19)22-20(23)14-24-9-11-25(12-10-24)28(26,27)15-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3
InChIKeyONFHBUUVHHCHSW-UHFFFAOYSA-N
XLogP2.87
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 851996
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2-[1-(4-benzylsulfonylpiperazin-1-yl)ethyl]-6-chloro-3-methylquinazolin-4-one
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2-(4-benzylsulfonylpiperazin-1-yl)ethanamine
CID 43252222
N,N,1-trimethyl-2-[(4-propylsulfonylpiperazin-1-yl)methyl]benzimidazole-5-carboxamide
CID 20955787
2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 50822527
[(2R)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]methanol
CID 110921376
1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine
CID 71699058
1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2900486
1-benzylsulfonyl-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazine
CID 75504319
1-benzylsulfonyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine
CID 22208310

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-5-chloro-1-methylbenzimidazole?
The IUPAC name of 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-5-chloro-1-methylbenzimidazole (CID 60501515) is 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-5-chloro-1-methylbenzimidazole.
What is the SMILES notation for 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-5-chloro-1-methylbenzimidazole?
The canonical SMILES for 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-5-chloro-1-methylbenzimidazole is Cn1c(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2cc(Cl)ccc21.
What is the InChIKey of 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-5-chloro-1-methylbenzimidazole?
The InChIKey is ONFHBUUVHHCHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-23-19-8-7-17(21)13-18(19)22-20(23)14-24-9-11-25(12-10-24)28(26,27)15-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-5-chloro-1-methylbenzimidazole?
2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-5-chloro-1-methylbenzimidazole has a molecular weight of 418.95 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-5-chloro-1-methylbenzimidazole is sourced from PubChem (CID 60501515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).