4-[[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexanecarbonyl]oxymethyl]benzoic acid

C28H27N3O6S — CID 90216818

IUPAC4-[[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexanecarbonyl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COC(=O)C2CCC(NS(=O)(=O)c3ccc4nc(-c5ccccc5)[nH]c4c3)CC2)cc1
InChIInChI=1S/C28H27N3O6S/c32-27(33)20-8-6-18(7-9-20)17-37-28(34)21-10-12-22(13-11-21)31-38(35,36)23-14-15-24-25(16-23)30-26(29-24)19-4-2-1-3-5-19/h1-9,14-16,21-22,31H,10-13,17H2,(H,29,30)(H,32,33)
InChIKeyFFOVFCCDEYLHAD-UHFFFAOYSA-N
MW533.61 g/mol
LogP4.51
Rot. Bonds8

About 4-[[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexanecarbonyl]oxymethyl]benzoic acid

4-[[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexanecarbonyl]oxymethyl]benzoic acid (PubChem CID 90216818) has the molecular formula C28H27N3O6S and a molecular weight of 533.61 g/mol. Its IUPAC name is 4-[[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexanecarbonyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexanecarbonyl]oxymethyl]benzoic acid
PubChem CID90216818
Molecular FormulaC28H27N3O6S
Molecular Weight533.61 g/mol
Exact Mass533.16
IUPAC Name4-[[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexanecarbonyl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COC(=O)C2CCC(NS(=O)(=O)c3ccc4nc(-c5ccccc5)[nH]c4c3)CC2)cc1
InChIInChI=1S/C28H27N3O6S/c32-27(33)20-8-6-18(7-9-20)17-37-28(34)21-10-12-22(13-11-21)31-38(35,36)23-14-15-24-25(16-23)30-26(29-24)19-4-2-1-3-5-19/h1-9,14-16,21-22,31H,10-13,17H2,(H,29,30)(H,32,33)
InChIKeyFFOVFCCDEYLHAD-UHFFFAOYSA-N
XLogP4.51
TPSA138.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexanecarbonyl]oxymethyl]benzoic acid with MolForge

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Related Compounds

N-[4-(isoindole-2-carbonyl)cyclohexyl]-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 90096563
N-[4-(4-methoxypiperidine-1-carbonyl)cyclohexyl]-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 90217546
4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]cyclohexane-1-carboxamide
CID 90216808
N-methyl-4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide
CID 90216650
4-[[2-(4-acetamidophenyl)-3H-benzimidazol-5-yl]sulfonylamino]-N-methyl-N-propan-2-ylcyclohexane-1-carboxamide
CID 56639935
N-(2-hydroxyethyl)-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 176561332
N-methyl-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-3H-benzimidazol-5-yl]sulfonylamino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 90216896
bis(2-phenyl-3H-benzimidazol-5-yl)methanone
CID 174583837
2-phenyl-3H-benzimidazole-5-carbohydrazide
CID 17010632
2-phenyl-6-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 101498548
4-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]benzoic acid
CID 4915243
CID 173286229
CID 173286229

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexanecarbonyl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexanecarbonyl]oxymethyl]benzoic acid (CID 90216818) is 4-[[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexanecarbonyl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexanecarbonyl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexanecarbonyl]oxymethyl]benzoic acid is O=C(O)c1ccc(COC(=O)C2CCC(NS(=O)(=O)c3ccc4nc(-c5ccccc5)[nH]c4c3)CC2)cc1.
What is the InChIKey of 4-[[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexanecarbonyl]oxymethyl]benzoic acid?
The InChIKey is FFOVFCCDEYLHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6S/c32-27(33)20-8-6-18(7-9-20)17-37-28(34)21-10-12-22(13-11-21)31-38(35,36)23-14-15-24-25(16-23)30-26(29-24)19-4-2-1-3-5-19/h1-9,14-16,21-22,31H,10-13,17H2,(H,29,30)(H,32,33).
What are the key properties of 4-[[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexanecarbonyl]oxymethyl]benzoic acid?
4-[[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexanecarbonyl]oxymethyl]benzoic acid has a molecular weight of 533.61 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexanecarbonyl]oxymethyl]benzoic acid is sourced from PubChem (CID 90216818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).