[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-(3-hydroxy-1-adamantyl)acetate

C24H33N3O5S — CID 45352505

IUPAC[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-(3-hydroxy-1-adamantyl)acetate
SMILESCCn1c(COC(=O)CC23CC4CC(CC(O)(C4)C2)C3)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C24H33N3O5S/c1-4-27-20-6-5-18(33(30,31)26(2)3)8-19(20)25-21(27)14-32-22(28)13-23-9-16-7-17(10-23)12-24(29,11-16)15-23/h5-6,8,16-17,29H,4,7,9-15H2,1-3H3
InChIKeyCRXUPJTXTOBFTR-UHFFFAOYSA-N
MW475.61 g/mol
LogP3.07
Rot. Bonds7

About [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-(3-hydroxy-1-adamantyl)acetate

[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-(3-hydroxy-1-adamantyl)acetate (PubChem CID 45352505) has the molecular formula C24H33N3O5S and a molecular weight of 475.61 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-(3-hydroxy-1-adamantyl)acetate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-(3-hydroxy-1-adamantyl)acetate
PubChem CID45352505
Molecular FormulaC24H33N3O5S
Molecular Weight475.61 g/mol
Exact Mass475.21
IUPAC Name[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-(3-hydroxy-1-adamantyl)acetate
SMILESCCn1c(COC(=O)CC23CC4CC(CC(O)(C4)C2)C3)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C24H33N3O5S/c1-4-27-20-6-5-18(33(30,31)26(2)3)8-19(20)25-21(27)14-32-22(28)13-23-9-16-7-17(10-23)12-24(29,11-16)15-23/h5-6,8,16-17,29H,4,7,9-15H2,1-3H3
InChIKeyCRXUPJTXTOBFTR-UHFFFAOYSA-N
XLogP3.07
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[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
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl cyclopentanecarboxylate
CID 8011839
2-[[1-adamantylmethyl(methyl)amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 26570647
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-(2,4-dichlorophenyl)acetate
CID 46813897
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate
CID 30000662
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl pyridine-2-carboxylate
CID 18193380
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate
CID 55533205
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55936325
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N,N-dimethylpropanamide
CID 46652516
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-benzylbenzoate
CID 16560205
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-amino-4-chlorobenzoate
CID 30018010

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-(3-hydroxy-1-adamantyl)acetate?
The IUPAC name of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-(3-hydroxy-1-adamantyl)acetate (CID 45352505) is [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-(3-hydroxy-1-adamantyl)acetate.
What is the SMILES notation for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-(3-hydroxy-1-adamantyl)acetate?
The canonical SMILES for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-(3-hydroxy-1-adamantyl)acetate is CCn1c(COC(=O)CC23CC4CC(CC(O)(C4)C2)C3)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-(3-hydroxy-1-adamantyl)acetate?
The InChIKey is CRXUPJTXTOBFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5S/c1-4-27-20-6-5-18(33(30,31)26(2)3)8-19(20)25-21(27)14-32-22(28)13-23-9-16-7-17(10-23)12-24(29,11-16)15-23/h5-6,8,16-17,29H,4,7,9-15H2,1-3H3.
What are the key properties of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-(3-hydroxy-1-adamantyl)acetate?
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-(3-hydroxy-1-adamantyl)acetate has a molecular weight of 475.61 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-(3-hydroxy-1-adamantyl)acetate is sourced from PubChem (CID 45352505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).