5-[2-[6-(methylcarbamoyl)-1H-benzimidazol-2-yl]-2-oxoethyl]-2-(4-methylphenyl)benzenesulfonic acid

C24H21N3O5S — CID 160659946

IUPAC5-[2-[6-(methylcarbamoyl)-1H-benzimidazol-2-yl]-2-oxoethyl]-2-(4-methylphenyl)benzenesulfonic acid
SMILESCNC(=O)c1ccc2nc(C(=O)Cc3ccc(-c4ccc(C)cc4)c(S(=O)(=O)O)c3)[nH]c2c1
InChIInChI=1S/C24H21N3O5S/c1-14-3-6-16(7-4-14)18-9-5-15(12-22(18)33(30,31)32)11-21(28)23-26-19-10-8-17(24(29)25-2)13-20(19)27-23/h3-10,12-13H,11H2,1-2H3,(H,25,29)(H,26,27)(H,30,31,32)
InChIKeyIOPXZDRRGLSFEW-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.57
Rot. Bonds6

About 5-[2-[6-(methylcarbamoyl)-1H-benzimidazol-2-yl]-2-oxoethyl]-2-(4-methylphenyl)benzenesulfonic acid

5-[2-[6-(methylcarbamoyl)-1H-benzimidazol-2-yl]-2-oxoethyl]-2-(4-methylphenyl)benzenesulfonic acid (PubChem CID 160659946) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is 5-[2-[6-(methylcarbamoyl)-1H-benzimidazol-2-yl]-2-oxoethyl]-2-(4-methylphenyl)benzenesulfonic acid.

Molecular Properties

Compound Name5-[2-[6-(methylcarbamoyl)-1H-benzimidazol-2-yl]-2-oxoethyl]-2-(4-methylphenyl)benzenesulfonic acid
PubChem CID160659946
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name5-[2-[6-(methylcarbamoyl)-1H-benzimidazol-2-yl]-2-oxoethyl]-2-(4-methylphenyl)benzenesulfonic acid
SMILESCNC(=O)c1ccc2nc(C(=O)Cc3ccc(-c4ccc(C)cc4)c(S(=O)(=O)O)c3)[nH]c2c1
InChIInChI=1S/C24H21N3O5S/c1-14-3-6-16(7-4-14)18-9-5-15(12-22(18)33(30,31)32)11-21(28)23-26-19-10-8-17(24(29)25-2)13-20(19)27-23/h3-10,12-13H,11H2,1-2H3,(H,25,29)(H,26,27)(H,30,31,32)
InChIKeyIOPXZDRRGLSFEW-UHFFFAOYSA-N
XLogP3.57
TPSA129.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N-[(4-methylphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110765518
2-(ethylaminomethyl)-N-methyl-3H-benzimidazole-5-carboxamide
CID 83949197
N-methyl-2-methylsulfanyl-3H-benzimidazole-5-carboxamide
CID 11356474
1-(6-methyl-1H-benzimidazol-2-yl)propan-1-one;propane
CID 168980349
2-(6-benzyl-1H-benzimidazole-2-carbonyl)-N-methylpyrimidine-5-carboxamide
CID 142166594
2-benzyl-N-[(Z)-(4-methylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526687
(6-methyl-1H-benzimidazol-2-yl)-phenylmethanone
CID 57126569
N-methyl-3-[[2-(4-methylphenyl)acetyl]amino]benzamide
CID 18431848
5-methyl-2-[6-[[2-[4-[6-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazol-2-yl]benzenesulfonic acid
CID 59467402
2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 145226643
2-methyl-N-propyl-3H-benzimidazole-5-carboxamide
CID 594617
N-(2-hydroxyethyl)-2-methyl-3H-benzimidazole-5-carboxamide
CID 70877342

Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-(methylcarbamoyl)-1H-benzimidazol-2-yl]-2-oxoethyl]-2-(4-methylphenyl)benzenesulfonic acid?
The IUPAC name of 5-[2-[6-(methylcarbamoyl)-1H-benzimidazol-2-yl]-2-oxoethyl]-2-(4-methylphenyl)benzenesulfonic acid (CID 160659946) is 5-[2-[6-(methylcarbamoyl)-1H-benzimidazol-2-yl]-2-oxoethyl]-2-(4-methylphenyl)benzenesulfonic acid.
What is the SMILES notation for 5-[2-[6-(methylcarbamoyl)-1H-benzimidazol-2-yl]-2-oxoethyl]-2-(4-methylphenyl)benzenesulfonic acid?
The canonical SMILES for 5-[2-[6-(methylcarbamoyl)-1H-benzimidazol-2-yl]-2-oxoethyl]-2-(4-methylphenyl)benzenesulfonic acid is CNC(=O)c1ccc2nc(C(=O)Cc3ccc(-c4ccc(C)cc4)c(S(=O)(=O)O)c3)[nH]c2c1.
What is the InChIKey of 5-[2-[6-(methylcarbamoyl)-1H-benzimidazol-2-yl]-2-oxoethyl]-2-(4-methylphenyl)benzenesulfonic acid?
The InChIKey is IOPXZDRRGLSFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-14-3-6-16(7-4-14)18-9-5-15(12-22(18)33(30,31)32)11-21(28)23-26-19-10-8-17(24(29)25-2)13-20(19)27-23/h3-10,12-13H,11H2,1-2H3,(H,25,29)(H,26,27)(H,30,31,32).
What are the key properties of 5-[2-[6-(methylcarbamoyl)-1H-benzimidazol-2-yl]-2-oxoethyl]-2-(4-methylphenyl)benzenesulfonic acid?
5-[2-[6-(methylcarbamoyl)-1H-benzimidazol-2-yl]-2-oxoethyl]-2-(4-methylphenyl)benzenesulfonic acid has a molecular weight of 463.52 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-(methylcarbamoyl)-1H-benzimidazol-2-yl]-2-oxoethyl]-2-(4-methylphenyl)benzenesulfonic acid is sourced from PubChem (CID 160659946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).