N-[2-[4-[[4-methyl-6-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide

C40H42N6O4S — CID 54070636

IUPACN-[2-[4-[[4-methyl-6-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide
SMILESCCCc1nc2c(C)cc(-c3cn(CCN4CCOCC4)cn3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C40H42N6O4S/c1-3-9-38-42-39-29(2)24-33(35-27-45(28-41-35)19-18-44-20-22-50-23-21-44)25-36(39)46(38)26-30-14-16-31(17-15-30)34-12-7-8-13-37(34)51(48,49)43-40(47)32-10-5-4-6-11-32/h4-8,10-17,24-25,27-28H,3,9,18-23,26H2,1-2H3,(H,43,47)
InChIKeyMGEIEIQGUNJOKD-UHFFFAOYSA-N
MW702.88 g/mol
LogP6.33
Rot. Bonds12

About N-[2-[4-[[4-methyl-6-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide

N-[2-[4-[[4-methyl-6-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide (PubChem CID 54070636) has the molecular formula C40H42N6O4S and a molecular weight of 702.88 g/mol. Its IUPAC name is N-[2-[4-[[4-methyl-6-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[4-[[4-methyl-6-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide
PubChem CID54070636
Molecular FormulaC40H42N6O4S
Molecular Weight702.88 g/mol
Exact Mass702.30
IUPAC NameN-[2-[4-[[4-methyl-6-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide
SMILESCCCc1nc2c(C)cc(-c3cn(CCN4CCOCC4)cn3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C40H42N6O4S/c1-3-9-38-42-39-29(2)24-33(35-27-45(28-41-35)19-18-44-20-22-50-23-21-44)25-36(39)46(38)26-30-14-16-31(17-15-30)34-12-7-8-13-37(34)51(48,49)43-40(47)32-10-5-4-6-11-32/h4-8,10-17,24-25,27-28H,3,9,18-23,26H2,1-2H3,(H,43,47)
InChIKeyMGEIEIQGUNJOKD-UHFFFAOYSA-N
XLogP6.33
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.88
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[4-[2-[(2-aminoacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methyl-2-propylbenzimidazole-5-carboxylic acid
CID 68723845
2-[4-[[6-[1-(cyclobutylmethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54104120
tert-butyl [2-[4-[[4-methyl-2-propyl-6-[1-(3,3,3-trifluoropropyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67757930
tert-butyl 2-[4-[[4-methyl-2-propyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67708427
3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-N-(4-methyl-1-sulfanylpentan-2-yl)-2-propylbenzimidazole-5-carboxamide
CID 72582937
2-[4-[[6-[1-(1-amino-1-oxopropan-2-yl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 23359451
butyl 2-[4-[[6-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67713827
2-[4-[[4-methyl-6-[(2-methyl-3-oxo-3-phenylpropyl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 57018987
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;hydrobromide
CID 11956639
6-(1-benzylimidazol-4-yl)-4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 54371067
tert-butyl 2-[4-[[2-ethyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67708438
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-methyl-6-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide?
The IUPAC name of N-[2-[4-[[4-methyl-6-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide (CID 54070636) is N-[2-[4-[[4-methyl-6-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide.
What is the SMILES notation for N-[2-[4-[[4-methyl-6-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide?
The canonical SMILES for N-[2-[4-[[4-methyl-6-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide is CCCc1nc2c(C)cc(-c3cn(CCN4CCOCC4)cn3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[2-[4-[[4-methyl-6-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide?
The InChIKey is MGEIEIQGUNJOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N6O4S/c1-3-9-38-42-39-29(2)24-33(35-27-45(28-41-35)19-18-44-20-22-50-23-21-44)25-36(39)46(38)26-30-14-16-31(17-15-30)34-12-7-8-13-37(34)51(48,49)43-40(47)32-10-5-4-6-11-32/h4-8,10-17,24-25,27-28H,3,9,18-23,26H2,1-2H3,(H,43,47).
What are the key properties of N-[2-[4-[[4-methyl-6-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide?
N-[2-[4-[[4-methyl-6-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide has a molecular weight of 702.88 g/mol, XLogP of 6.33, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-methyl-6-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide is sourced from PubChem (CID 54070636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).