N-[4-(cyanomethyl)phenyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide

C22H25N5O3S — CID 35705492

IUPACN-[4-(cyanomethyl)phenyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
SMILESCCn1c(CCC(=O)Nc2ccc(CC#N)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H25N5O3S/c1-4-27-20-10-9-18(31(29,30)26(2)3)15-19(20)25-21(27)11-12-22(28)24-17-7-5-16(6-8-17)13-14-23/h5-10,15H,4,11-13H2,1-3H3,(H,24,28)
InChIKeyLVINPMOYDCKJFL-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.94
Rot. Bonds8

About N-[4-(cyanomethyl)phenyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide

N-[4-(cyanomethyl)phenyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide (PubChem CID 35705492) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
PubChem CID35705492
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-[4-(cyanomethyl)phenyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
SMILESCCn1c(CCC(=O)Nc2ccc(CC#N)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H25N5O3S/c1-4-27-20-10-9-18(31(29,30)26(2)3)15-19(20)25-21(27)11-12-22(28)24-17-7-5-16(6-8-17)13-14-23/h5-10,15H,4,11-13H2,1-3H3,(H,24,28)
InChIKeyLVINPMOYDCKJFL-UHFFFAOYSA-N
XLogP2.94
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 51156099
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(4-ethylphenyl)propanamide
CID 24635105
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(3-nitrophenyl)propanamide
CID 24638603
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-propylpropanamide
CID 24654503
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide
CID 43041625
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(4-fluorophenyl)propanamide
CID 40601283
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N,N-dimethylpropanamide
CID 46652516
N-(2-acetylphenyl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 30250318
N-(2-benzylphenyl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 4820473
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 26197597
(2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid
CID 119243818
N-(2-amino-2-methylpropyl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 119630335

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide (CID 35705492) is N-[4-(cyanomethyl)phenyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide is CCn1c(CCC(=O)Nc2ccc(CC#N)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide?
The InChIKey is LVINPMOYDCKJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-4-27-20-10-9-18(31(29,30)26(2)3)15-19(20)25-21(27)11-12-22(28)24-17-7-5-16(6-8-17)13-14-23/h5-10,15H,4,11-13H2,1-3H3,(H,24,28).
What are the key properties of N-[4-(cyanomethyl)phenyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide?
N-[4-(cyanomethyl)phenyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide has a molecular weight of 439.54 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide is sourced from PubChem (CID 35705492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).