3H-benzimidazol-5-yl-[4-(2-phenylethylsulfonyl)piperazin-1-yl]methanone

C20H22N4O3S — CID 110347120

IUPAC3H-benzimidazol-5-yl-[4-(2-phenylethylsulfonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCN(S(=O)(=O)CCc2ccccc2)CC1
InChIInChI=1S/C20H22N4O3S/c25-20(17-6-7-18-19(14-17)22-15-21-18)23-9-11-24(12-10-23)28(26,27)13-8-16-4-2-1-3-5-16/h1-7,14-15H,8-13H2,(H,21,22)
InChIKeyDEVYSELRHMPCMN-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.89
Rot. Bonds5

About 3H-benzimidazol-5-yl-[4-(2-phenylethylsulfonyl)piperazin-1-yl]methanone

3H-benzimidazol-5-yl-[4-(2-phenylethylsulfonyl)piperazin-1-yl]methanone (PubChem CID 110347120) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[4-(2-phenylethylsulfonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[4-(2-phenylethylsulfonyl)piperazin-1-yl]methanone
PubChem CID110347120
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name3H-benzimidazol-5-yl-[4-(2-phenylethylsulfonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCN(S(=O)(=O)CCc2ccccc2)CC1
InChIInChI=1S/C20H22N4O3S/c25-20(17-6-7-18-19(14-17)22-15-21-18)23-9-11-24(12-10-23)28(26,27)13-8-16-4-2-1-3-5-16/h1-7,14-15H,8-13H2,(H,21,22)
InChIKeyDEVYSELRHMPCMN-UHFFFAOYSA-N
XLogP1.89
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3H-benzimidazol-5-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
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3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
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1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-phenylmethoxypropan-1-one
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1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
1-(3H-benzimidazole-5-carbonyl)piperidin-4-one
CID 110483748
1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 38453817
3H-benzimidazol-5-yl-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[4-(2-phenylethylsulfonyl)piperazin-1-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[4-(2-phenylethylsulfonyl)piperazin-1-yl]methanone (CID 110347120) is 3H-benzimidazol-5-yl-[4-(2-phenylethylsulfonyl)piperazin-1-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[4-(2-phenylethylsulfonyl)piperazin-1-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[4-(2-phenylethylsulfonyl)piperazin-1-yl]methanone is O=C(c1ccc2nc[nH]c2c1)N1CCN(S(=O)(=O)CCc2ccccc2)CC1.
What is the InChIKey of 3H-benzimidazol-5-yl-[4-(2-phenylethylsulfonyl)piperazin-1-yl]methanone?
The InChIKey is DEVYSELRHMPCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c25-20(17-6-7-18-19(14-17)22-15-21-18)23-9-11-24(12-10-23)28(26,27)13-8-16-4-2-1-3-5-16/h1-7,14-15H,8-13H2,(H,21,22).
What are the key properties of 3H-benzimidazol-5-yl-[4-(2-phenylethylsulfonyl)piperazin-1-yl]methanone?
3H-benzimidazol-5-yl-[4-(2-phenylethylsulfonyl)piperazin-1-yl]methanone has a molecular weight of 398.49 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[4-(2-phenylethylsulfonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 110347120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).