4-(2-methylsulfonylbenzimidazol-1-yl)butan-2-one

C12H14N2O3S — CID 30906910

IUPAC4-(2-methylsulfonylbenzimidazol-1-yl)butan-2-one
SMILESCC(=O)CCn1c(S(C)(=O)=O)nc2ccccc21
InChIInChI=1S/C12H14N2O3S/c1-9(15)7-8-14-11-6-4-3-5-10(11)13-12(14)18(2,16)17/h3-6H,7-8H2,1-2H3
InChIKeyHSUILRISTHTBLA-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.42
Rot. Bonds4

About 4-(2-methylsulfonylbenzimidazol-1-yl)butan-2-one

4-(2-methylsulfonylbenzimidazol-1-yl)butan-2-one (PubChem CID 30906910) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-(2-methylsulfonylbenzimidazol-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(2-methylsulfonylbenzimidazol-1-yl)butan-2-one
PubChem CID30906910
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name4-(2-methylsulfonylbenzimidazol-1-yl)butan-2-one
SMILESCC(=O)CCn1c(S(C)(=O)=O)nc2ccccc21
InChIInChI=1S/C12H14N2O3S/c1-9(15)7-8-14-11-6-4-3-5-10(11)13-12(14)18(2,16)17/h3-6H,7-8H2,1-2H3
InChIKeyHSUILRISTHTBLA-UHFFFAOYSA-N
XLogP1.42
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(methylamino)benzimidazol-1-yl]butan-2-one
CID 82359502
3-(2-methylsulfonylbenzimidazol-1-yl)propane-1-sulfonate
CID 162460225
4-[2-(ethylamino)benzimidazol-1-yl]butan-2-one
CID 82359609
N,N-bis(2-cyanoethyl)-2-(2-methylsulfonylbenzimidazol-1-yl)acetamide
CID 30835332
1-(4-ethoxyphenyl)-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone
CID 30906896
1-[2-(2-methylsulfonylbenzimidazol-1-yl)ethyl]pyrazole-4-carbonitrile
CID 56805996
1-[(3R)-3-methylpiperidin-1-yl]-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone
CID 26550314
N-(5-bromo-2-pyridinyl)-2-(2-methylsulfonylbenzimidazol-1-yl)acetamide
CID 38991133
1-[(3-chlorophenyl)methyl]-2-methylsulfonylbenzimidazole
CID 16799897
3-(2-ethylbenzimidazol-1-yl)-N-methylsulfonylpropanamide
CID 154814647
2-methylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 154760702
N-[1-(4-chlorophenyl)ethyl]-2-(2-methylsulfonylbenzimidazol-1-yl)acetamide
CID 55463202

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfonylbenzimidazol-1-yl)butan-2-one?
The IUPAC name of 4-(2-methylsulfonylbenzimidazol-1-yl)butan-2-one (CID 30906910) is 4-(2-methylsulfonylbenzimidazol-1-yl)butan-2-one.
What is the SMILES notation for 4-(2-methylsulfonylbenzimidazol-1-yl)butan-2-one?
The canonical SMILES for 4-(2-methylsulfonylbenzimidazol-1-yl)butan-2-one is CC(=O)CCn1c(S(C)(=O)=O)nc2ccccc21.
What is the InChIKey of 4-(2-methylsulfonylbenzimidazol-1-yl)butan-2-one?
The InChIKey is HSUILRISTHTBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-9(15)7-8-14-11-6-4-3-5-10(11)13-12(14)18(2,16)17/h3-6H,7-8H2,1-2H3.
What are the key properties of 4-(2-methylsulfonylbenzimidazol-1-yl)butan-2-one?
4-(2-methylsulfonylbenzimidazol-1-yl)butan-2-one has a molecular weight of 266.32 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonylbenzimidazol-1-yl)butan-2-one is sourced from PubChem (CID 30906910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).