N-[4-(isoindole-2-carbonyl)cyclohexyl]-2-phenyl-3H-benzimidazole-5-sulfonamide

C28H26N4O3S — CID 90096563

IUPACN-[4-(isoindole-2-carbonyl)cyclohexyl]-2-phenyl-3H-benzimidazole-5-sulfonamide
SMILESO=C(C1CCC(NS(=O)(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)CC1)n1cc2ccccc2c1
InChIInChI=1S/C28H26N4O3S/c33-28(32-17-21-8-4-5-9-22(21)18-32)20-10-12-23(13-11-20)31-36(34,35)24-14-15-25-26(16-24)30-27(29-25)19-6-2-1-3-7-19/h1-9,14-18,20,23,31H,10-13H2,(H,29,30)
InChIKeyNVXAQGKDULQAMA-UHFFFAOYSA-N
MW498.61 g/mol
LogP5.36
Rot. Bonds5

About N-[4-(isoindole-2-carbonyl)cyclohexyl]-2-phenyl-3H-benzimidazole-5-sulfonamide

N-[4-(isoindole-2-carbonyl)cyclohexyl]-2-phenyl-3H-benzimidazole-5-sulfonamide (PubChem CID 90096563) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-[4-(isoindole-2-carbonyl)cyclohexyl]-2-phenyl-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-(isoindole-2-carbonyl)cyclohexyl]-2-phenyl-3H-benzimidazole-5-sulfonamide
PubChem CID90096563
Molecular FormulaC28H26N4O3S
Molecular Weight498.61 g/mol
Exact Mass498.17
IUPAC NameN-[4-(isoindole-2-carbonyl)cyclohexyl]-2-phenyl-3H-benzimidazole-5-sulfonamide
SMILESO=C(C1CCC(NS(=O)(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)CC1)n1cc2ccccc2c1
InChIInChI=1S/C28H26N4O3S/c33-28(32-17-21-8-4-5-9-22(21)18-32)20-10-12-23(13-11-20)31-36(34,35)24-14-15-25-26(16-24)30-27(29-25)19-6-2-1-3-7-19/h1-9,14-18,20,23,31H,10-13H2,(H,29,30)
InChIKeyNVXAQGKDULQAMA-UHFFFAOYSA-N
XLogP5.36
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-methoxypiperidine-1-carbonyl)cyclohexyl]-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 90217546
N-methyl-4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide
CID 90216650
4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]cyclohexane-1-carboxamide
CID 90216808
4-[[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexanecarbonyl]oxymethyl]benzoic acid
CID 90216818
4-[[2-(4-acetamidophenyl)-3H-benzimidazol-5-yl]sulfonylamino]-N-methyl-N-propan-2-ylcyclohexane-1-carboxamide
CID 56639935
N-methyl-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-3H-benzimidazol-5-yl]sulfonylamino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 90216896
2-phenyl-6-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 101498548
N-(2-hydroxyethyl)-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 176561332
4-[(2-anilino-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide
CID 90216894
N-(4-methylphenyl)-1-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperidine-3-carboxamide
CID 6624076
(1S,2R,3R)-2-methyl-3-phenyl-1-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]cyclopropane-1-carboxylic acid
CID 67526540
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperidin-3-yl]methanone
CID 124769804

Frequently Asked Questions

What is the IUPAC name of N-[4-(isoindole-2-carbonyl)cyclohexyl]-2-phenyl-3H-benzimidazole-5-sulfonamide?
The IUPAC name of N-[4-(isoindole-2-carbonyl)cyclohexyl]-2-phenyl-3H-benzimidazole-5-sulfonamide (CID 90096563) is N-[4-(isoindole-2-carbonyl)cyclohexyl]-2-phenyl-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for N-[4-(isoindole-2-carbonyl)cyclohexyl]-2-phenyl-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for N-[4-(isoindole-2-carbonyl)cyclohexyl]-2-phenyl-3H-benzimidazole-5-sulfonamide is O=C(C1CCC(NS(=O)(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)CC1)n1cc2ccccc2c1.
What is the InChIKey of N-[4-(isoindole-2-carbonyl)cyclohexyl]-2-phenyl-3H-benzimidazole-5-sulfonamide?
The InChIKey is NVXAQGKDULQAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S/c33-28(32-17-21-8-4-5-9-22(21)18-32)20-10-12-23(13-11-20)31-36(34,35)24-14-15-25-26(16-24)30-27(29-25)19-6-2-1-3-7-19/h1-9,14-18,20,23,31H,10-13H2,(H,29,30).
What are the key properties of N-[4-(isoindole-2-carbonyl)cyclohexyl]-2-phenyl-3H-benzimidazole-5-sulfonamide?
N-[4-(isoindole-2-carbonyl)cyclohexyl]-2-phenyl-3H-benzimidazole-5-sulfonamide has a molecular weight of 498.61 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(isoindole-2-carbonyl)cyclohexyl]-2-phenyl-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 90096563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).