2-ethyl-1-(1-methylsulfonylpropan-2-yl)benzimidazole-4-carboxylic acid

C14H18N2O4S — CID 115543744

IUPAC2-ethyl-1-(1-methylsulfonylpropan-2-yl)benzimidazole-4-carboxylic acid
SMILESCCc1nc2c(C(=O)O)cccc2n1C(C)CS(C)(=O)=O
InChIInChI=1S/C14H18N2O4S/c1-4-12-15-13-10(14(17)18)6-5-7-11(13)16(12)9(2)8-21(3,19)20/h5-7,9H,4,8H2,1-3H3,(H,17,18)
InChIKeyBTSYCZCVSBUNJR-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.90
Rot. Bonds5

About 2-ethyl-1-(1-methylsulfonylpropan-2-yl)benzimidazole-4-carboxylic acid

2-ethyl-1-(1-methylsulfonylpropan-2-yl)benzimidazole-4-carboxylic acid (PubChem CID 115543744) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-ethyl-1-(1-methylsulfonylpropan-2-yl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-(1-methylsulfonylpropan-2-yl)benzimidazole-4-carboxylic acid
PubChem CID115543744
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-ethyl-1-(1-methylsulfonylpropan-2-yl)benzimidazole-4-carboxylic acid
SMILESCCc1nc2c(C(=O)O)cccc2n1C(C)CS(C)(=O)=O
InChIInChI=1S/C14H18N2O4S/c1-4-12-15-13-10(14(17)18)6-5-7-11(13)16(12)9(2)8-21(3,19)20/h5-7,9H,4,8H2,1-3H3,(H,17,18)
InChIKeyBTSYCZCVSBUNJR-UHFFFAOYSA-N
XLogP1.90
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid
CID 113332159
2-ethyl-1-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid
CID 115543775
1-(2,2-difluoroethyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 113332333
1-(2-methylpropyl)-2-propylbenzimidazole-4-carboxylic acid
CID 113332174
1-[2-(dimethylamino)propyl]-2-propylbenzimidazole-4-carboxylic acid
CID 115543429
3-(1-methylsulfonylpropan-2-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931695
2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole-4-carboxylic acid
CID 106432165
1-(2-cyclopropylethyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115543805
1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543470
2-tert-butyl-1-(3-methylbutan-2-yl)benzimidazole-4-carboxylic acid
CID 115542872
1-pentan-3-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115542985
1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543871

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(1-methylsulfonylpropan-2-yl)benzimidazole-4-carboxylic acid?
The IUPAC name of 2-ethyl-1-(1-methylsulfonylpropan-2-yl)benzimidazole-4-carboxylic acid (CID 115543744) is 2-ethyl-1-(1-methylsulfonylpropan-2-yl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-(1-methylsulfonylpropan-2-yl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-ethyl-1-(1-methylsulfonylpropan-2-yl)benzimidazole-4-carboxylic acid is CCc1nc2c(C(=O)O)cccc2n1C(C)CS(C)(=O)=O.
What is the InChIKey of 2-ethyl-1-(1-methylsulfonylpropan-2-yl)benzimidazole-4-carboxylic acid?
The InChIKey is BTSYCZCVSBUNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-4-12-15-13-10(14(17)18)6-5-7-11(13)16(12)9(2)8-21(3,19)20/h5-7,9H,4,8H2,1-3H3,(H,17,18).
What are the key properties of 2-ethyl-1-(1-methylsulfonylpropan-2-yl)benzimidazole-4-carboxylic acid?
2-ethyl-1-(1-methylsulfonylpropan-2-yl)benzimidazole-4-carboxylic acid has a molecular weight of 310.38 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(1-methylsulfonylpropan-2-yl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).