[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (5S,7S)-3-chloroadamantane-1-carboxylate

C23H30ClN3O4S — CID 98237736

IUPAC[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (5S,7S)-3-chloroadamantane-1-carboxylate
SMILESCCn1c(COC(=O)C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C23H30ClN3O4S/c1-4-27-19-6-5-17(32(29,30)26(2)3)8-18(19)25-20(27)13-31-21(28)22-9-15-7-16(10-22)12-23(24,11-15)14-22/h5-6,8,15-16H,4,7,9-14H2,1-3H3/t15-,16-,22?,23?/m0/s1
InChIKeyJQMXEKKPKGRQFM-MTPGRUBUSA-N
MW480.03 g/mol
LogP3.93
Rot. Bonds6

About [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (5S,7S)-3-chloroadamantane-1-carboxylate

[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (5S,7S)-3-chloroadamantane-1-carboxylate (PubChem CID 98237736) has the molecular formula C23H30ClN3O4S and a molecular weight of 480.03 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (5S,7S)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (5S,7S)-3-chloroadamantane-1-carboxylate
PubChem CID98237736
Molecular FormulaC23H30ClN3O4S
Molecular Weight480.03 g/mol
Exact Mass479.16
IUPAC Name[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (5S,7S)-3-chloroadamantane-1-carboxylate
SMILESCCn1c(COC(=O)C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C23H30ClN3O4S/c1-4-27-19-6-5-17(32(29,30)26(2)3)8-18(19)25-20(27)13-31-21(28)22-9-15-7-16(10-22)12-23(24,11-15)14-22/h5-6,8,15-16H,4,7,9-14H2,1-3H3/t15-,16-,22?,23?/m0/s1
InChIKeyJQMXEKKPKGRQFM-MTPGRUBUSA-N
XLogP3.93
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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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 2-(3-hydroxy-1-adamantyl)acetate
CID 45352505
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl cyclopentanecarboxylate
CID 8011839
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate
CID 55533205
[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
2-[[1-adamantylmethyl(methyl)amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 26570647
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-amino-4-chlorobenzoate
CID 30018010
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl pyridine-2-carboxylate
CID 18193380
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-benzamidopropanoate
CID 24684554
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55936325
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 41082910

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (5S,7S)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (5S,7S)-3-chloroadamantane-1-carboxylate (CID 98237736) is [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (5S,7S)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (5S,7S)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (5S,7S)-3-chloroadamantane-1-carboxylate is CCn1c(COC(=O)C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (5S,7S)-3-chloroadamantane-1-carboxylate?
The InChIKey is JQMXEKKPKGRQFM-MTPGRUBUSA-N. The full InChI is InChI=1S/C23H30ClN3O4S/c1-4-27-19-6-5-17(32(29,30)26(2)3)8-18(19)25-20(27)13-31-21(28)22-9-15-7-16(10-22)12-23(24,11-15)14-22/h5-6,8,15-16H,4,7,9-14H2,1-3H3/t15-,16-,22?,23?/m0/s1.
What are the key properties of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (5S,7S)-3-chloroadamantane-1-carboxylate?
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (5S,7S)-3-chloroadamantane-1-carboxylate has a molecular weight of 480.03 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (5S,7S)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 98237736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).