2-[[1-adamantylmethyl(methyl)amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide

C24H36N4O2S — CID 26570647

IUPAC2-[[1-adamantylmethyl(methyl)amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCn1c(CN(C)CC23CC4CC(CC(C4)C2)C3)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C24H36N4O2S/c1-5-28-22-7-6-20(31(29,30)26(2)3)11-21(22)25-23(28)15-27(4)16-24-12-17-8-18(13-24)10-19(9-17)14-24/h6-7,11,17-19H,5,8-10,12-16H2,1-4H3
InChIKeyGBMKUSXDNAZFOJ-UHFFFAOYSA-N
MW444.65 g/mol
LogP3.95
Rot. Bonds7

About 2-[[1-adamantylmethyl(methyl)amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide

2-[[1-adamantylmethyl(methyl)amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide (PubChem CID 26570647) has the molecular formula C24H36N4O2S and a molecular weight of 444.65 g/mol. Its IUPAC name is 2-[[1-adamantylmethyl(methyl)amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[[1-adamantylmethyl(methyl)amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
PubChem CID26570647
Molecular FormulaC24H36N4O2S
Molecular Weight444.65 g/mol
Exact Mass444.26
IUPAC Name2-[[1-adamantylmethyl(methyl)amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCn1c(CN(C)CC23CC4CC(CC(C4)C2)C3)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C24H36N4O2S/c1-5-28-22-7-6-20(31(29,30)26(2)3)11-21(22)25-23(28)15-27(4)16-24-12-17-8-18(13-24)10-19(9-17)14-24/h6-7,11,17-19H,5,8-10,12-16H2,1-4H3
InChIKeyGBMKUSXDNAZFOJ-UHFFFAOYSA-N
XLogP3.95
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.65
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-(3-hydroxy-1-adamantyl)acetate
CID 45352505
1-ethyl-N,N-dimethyl-2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]benzimidazole-5-sulfonamide
CID 56509386
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98237737
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98237736
2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 27218097
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N,N-dimethylpropanamide
CID 46652516
2-[[4-(diethylsulfamoyl)piperazin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 16597923
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl N,N-diethylcarbamodithioate
CID 8818959
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl cyclopentanecarboxylate
CID 8011839
2-[[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl-methylamino]-N-(3-methoxypropyl)acetamide
CID 55445603
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 51156099
1-ethyl-N,N-dimethyl-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide
CID 112801352

Frequently Asked Questions

What is the IUPAC name of 2-[[1-adamantylmethyl(methyl)amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[[1-adamantylmethyl(methyl)amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide (CID 26570647) is 2-[[1-adamantylmethyl(methyl)amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[[1-adamantylmethyl(methyl)amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[[1-adamantylmethyl(methyl)amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide is CCn1c(CN(C)CC23CC4CC(CC(C4)C2)C3)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 2-[[1-adamantylmethyl(methyl)amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The InChIKey is GBMKUSXDNAZFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O2S/c1-5-28-22-7-6-20(31(29,30)26(2)3)11-21(22)25-23(28)15-27(4)16-24-12-17-8-18(13-24)10-19(9-17)14-24/h6-7,11,17-19H,5,8-10,12-16H2,1-4H3.
What are the key properties of 2-[[1-adamantylmethyl(methyl)amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
2-[[1-adamantylmethyl(methyl)amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide has a molecular weight of 444.65 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-adamantylmethyl(methyl)amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 26570647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).