(3-methylcyclohexyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate

C21H31N3O4S — CID 78770583

IUPAC(3-methylcyclohexyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
SMILESCCn1c(CCC(=O)OC2CCCC(C)C2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H31N3O4S/c1-5-24-19-10-9-17(29(26,27)23(3)4)14-18(19)22-20(24)11-12-21(25)28-16-8-6-7-15(2)13-16/h9-10,14-16H,5-8,11-13H2,1-4H3
InChIKeyJDLFFRCZHKWVRK-UHFFFAOYSA-N
MW421.56 g/mol
LogP3.36
Rot. Bonds7

About (3-methylcyclohexyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate

(3-methylcyclohexyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate (PubChem CID 78770583) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is (3-methylcyclohexyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
PubChem CID78770583
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name(3-methylcyclohexyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
SMILESCCn1c(CCC(=O)OC2CCCC(C)C2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H31N3O4S/c1-5-24-19-10-9-17(29(26,27)23(3)4)14-18(19)22-20(24)11-12-21(25)28-16-8-6-7-15(2)13-16/h9-10,14-16H,5-8,11-13H2,1-4H3
InChIKeyJDLFFRCZHKWVRK-UHFFFAOYSA-N
XLogP3.36
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
CID 129421454
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N,N-dimethylpropanamide
CID 46652516
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 25348157
(4-chlorophenyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
CID 26096915
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 51156099
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl cyclopentanecarboxylate
CID 8011839
N-butan-2-yl-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 75807833
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-propylpropanamide
CID 24654503
(2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid
CID 119243818
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(2-methoxyethyl)propanamide
CID 24559345
N-benzhydryl-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 4876131
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 42977326

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate?
The IUPAC name of (3-methylcyclohexyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate (CID 78770583) is (3-methylcyclohexyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate.
What is the SMILES notation for (3-methylcyclohexyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate?
The canonical SMILES for (3-methylcyclohexyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate is CCn1c(CCC(=O)OC2CCCC(C)C2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of (3-methylcyclohexyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate?
The InChIKey is JDLFFRCZHKWVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-5-24-19-10-9-17(29(26,27)23(3)4)14-18(19)22-20(24)11-12-21(25)28-16-8-6-7-15(2)13-16/h9-10,14-16H,5-8,11-13H2,1-4H3.
What are the key properties of (3-methylcyclohexyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate?
(3-methylcyclohexyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate has a molecular weight of 421.56 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate is sourced from PubChem (CID 78770583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).