N-[1-(cyclohexylmethyl)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide

C30H33N3O3S — CID 24965581

IUPACN-[1-(cyclohexylmethyl)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc2c(c1)nc(Cc1ccc3c(c1)CCO3)n2CC1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H33N3O3S/c1-32(37(34,35)26-10-6-3-7-11-26)25-13-14-28-27(20-25)31-30(33(28)21-22-8-4-2-5-9-22)19-23-12-15-29-24(18-23)16-17-36-29/h3,6-7,10-15,18,20,22H,2,4-5,8-9,16-17,19,21H2,1H3
InChIKeyMCYQOAGFUJAXQC-UHFFFAOYSA-N
MW515.68 g/mol
LogP5.97
Rot. Bonds7

About N-[1-(cyclohexylmethyl)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide

N-[1-(cyclohexylmethyl)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide (PubChem CID 24965581) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is N-[1-(cyclohexylmethyl)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(cyclohexylmethyl)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
PubChem CID24965581
Molecular FormulaC30H33N3O3S
Molecular Weight515.68 g/mol
Exact Mass515.22
IUPAC NameN-[1-(cyclohexylmethyl)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc2c(c1)nc(Cc1ccc3c(c1)CCO3)n2CC1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H33N3O3S/c1-32(37(34,35)26-10-6-3-7-11-26)25-13-14-28-27(20-25)31-30(33(28)21-22-8-4-2-5-9-22)19-23-12-15-29-24(18-23)16-17-36-29/h3,6-7,10-15,18,20,22H,2,4-5,8-9,16-17,19,21H2,1H3
InChIKeyMCYQOAGFUJAXQC-UHFFFAOYSA-N
XLogP5.97
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Ethoxybenzyl)-1-diethylaminoethyl-5-isothiocyanatobenzimidazole
CID 128795
N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 9825245
N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 24748635
1-(2-Diethylamino-ethyl)-2-(4-ethoxy-benzyl)-1H-benzoimidazole-5-diazonium
CID 14783732
{2-[5-Azido-2-(4-ethoxy-benzyl)-benzoimidazol-1-yl]-ethyl}-diethyl-amine
CID 14783733
1-(2-(4-ethoxybenzyl)-1-(cyclopropylmethyl)-1H-benzo[d]imidazol-5-yl)-3,3-diethyl-1-methylurea
CID 44561377
N-(2-phenyl-1-(3-phenylpropyl)-1H-benzo[d]imidazol-5-yl)-4-(trifluoromethoxy)benzenesulfonamide (16)
CID 126962112
2-Methoxy-N-(2-phenyl-1-(3-phenylpropyl)-1H-benzo[d]imidazol-5-yl)benzenesulfonamide (14)
CID 126962110
2-methyl-1-[[(2R)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]methyl]benzimidazole
CID 44365098
2-[(4-Ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazol-5-amine
CID 137640406
2,6-Bis(3-ethoxyphenyl)-1,7-dipropylimidazo[4,5-f]benzimidazole
CID 168276879
6-Methyl-4-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]chromen-2-one
CID 168277248

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylmethyl)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[1-(cyclohexylmethyl)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide (CID 24965581) is N-[1-(cyclohexylmethyl)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(cyclohexylmethyl)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(cyclohexylmethyl)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide is CN(c1ccc2c(c1)nc(Cc1ccc3c(c1)CCO3)n2CC1CCCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[1-(cyclohexylmethyl)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide?
The InChIKey is MCYQOAGFUJAXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3S/c1-32(37(34,35)26-10-6-3-7-11-26)25-13-14-28-27(20-25)31-30(33(28)21-22-8-4-2-5-9-22)19-23-12-15-29-24(18-23)16-17-36-29/h3,6-7,10-15,18,20,22H,2,4-5,8-9,16-17,19,21H2,1H3.
What are the key properties of N-[1-(cyclohexylmethyl)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide?
N-[1-(cyclohexylmethyl)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide has a molecular weight of 515.68 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylmethyl)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 24965581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).