1-[4-(3H-benzimidazol-5-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one

C15H20N4O3S — CID 110817512

IUPAC1-[4-(3H-benzimidazol-5-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(S(=O)(=O)c2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C15H20N4O3S/c1-11(2)15(20)18-5-7-19(8-6-18)23(21,22)12-3-4-13-14(9-12)17-10-16-13/h3-4,9-11H,5-8H2,1-2H3,(H,16,17)
InChIKeyVLPDNBVMXMGLOL-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.05
Rot. Bonds3

About 1-[4-(3H-benzimidazol-5-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one

1-[4-(3H-benzimidazol-5-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 110817512) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 1-[4-(3H-benzimidazol-5-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3H-benzimidazol-5-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one
PubChem CID110817512
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name1-[4-(3H-benzimidazol-5-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(S(=O)(=O)c2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C15H20N4O3S/c1-11(2)15(20)18-5-7-19(8-6-18)23(21,22)12-3-4-13-14(9-12)17-10-16-13/h3-4,9-11H,5-8H2,1-2H3,(H,16,17)
InChIKeyVLPDNBVMXMGLOL-UHFFFAOYSA-N
XLogP1.05
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3H-benzimidazol-5-ylsulfonyl)piperazin-1-yl]-cyclopropylmethanone
CID 110817576
6-(azepan-1-ylsulfonyl)-1H-benzimidazole
CID 110759998
5-[4-(2-methylpropanoyl)piperazin-1-yl]sulfonyl-1H-pyridin-2-one
CID 60959349
3H-benzimidazol-5-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26866142
1,3-dimethyl-5-[4-(2-methylpropanoyl)piperazin-1-yl]sulfonylbenzimidazol-2-one
CID 19259561
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 26202318
2-methyl-1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796978
1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796917
2-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817473
potassium;3H-benzimidazole-5-sulfonic acid;hydride
CID 173083213
2-methyl-1-[4-[4-(2-methylpropyl)phenyl]sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796956
1-[4-(2-chloro-5-methylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 56513769

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3H-benzimidazol-5-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(3H-benzimidazol-5-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one (CID 110817512) is 1-[4-(3H-benzimidazol-5-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(3H-benzimidazol-5-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(3H-benzimidazol-5-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(S(=O)(=O)c2ccc3nc[nH]c3c2)CC1.
What is the InChIKey of 1-[4-(3H-benzimidazol-5-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is VLPDNBVMXMGLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-11(2)15(20)18-5-7-19(8-6-18)23(21,22)12-3-4-13-14(9-12)17-10-16-13/h3-4,9-11H,5-8H2,1-2H3,(H,16,17).
What are the key properties of 1-[4-(3H-benzimidazol-5-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one?
1-[4-(3H-benzimidazol-5-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 336.42 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3H-benzimidazol-5-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 110817512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).