N-[cyano-(2-fluorophenyl)methyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide

C23H26FN5O3S — CID 56515521

IUPACN-[cyano-(2-fluorophenyl)methyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC(C#N)c1ccccc1F)n2C
InChIInChI=1S/C23H26FN5O3S/c1-4-29(5-2)33(31,32)16-10-11-21-19(14-16)26-22(28(21)3)12-13-23(30)27-20(15-25)17-8-6-7-9-18(17)24/h6-11,14,20H,4-5,12-13H2,1-3H3,(H,27,30)
InChIKeyLUEYFPWBVSFQSV-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.06
Rot. Bonds9

About N-[cyano-(2-fluorophenyl)methyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide

N-[cyano-(2-fluorophenyl)methyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide (PubChem CID 56515521) has the molecular formula C23H26FN5O3S and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[cyano-(2-fluorophenyl)methyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[cyano-(2-fluorophenyl)methyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
PubChem CID56515521
Molecular FormulaC23H26FN5O3S
Molecular Weight471.56 g/mol
Exact Mass471.17
IUPAC NameN-[cyano-(2-fluorophenyl)methyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC(C#N)c1ccccc1F)n2C
InChIInChI=1S/C23H26FN5O3S/c1-4-29(5-2)33(31,32)16-10-11-21-19(14-16)26-22(28(21)3)12-13-23(30)27-20(15-25)17-8-6-7-9-18(17)24/h6-11,14,20H,4-5,12-13H2,1-3H3,(H,27,30)
InChIKeyLUEYFPWBVSFQSV-UHFFFAOYSA-N
XLogP3.06
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(3,4-difluorophenyl)propanamide
CID 26364425
N-[(2S)-1-aminopropan-2-yl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide;hydrochloride
CID 120509123
N-[1-(4-chlorophenyl)ethyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 42999113
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2S)-heptan-2-yl]propanamide
CID 29296719
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-methylpropyl)propanamide
CID 51159076
N-[1-(3-chlorophenyl)ethyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 42998546
N-(3-chloro-4-fluorophenyl)-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 4816221
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 34368790
3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(2-fluorophenyl)propanamide
CID 26114901
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-pentan-2-ylpropanamide
CID 17479981
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 40606681
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 26202172

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2-fluorophenyl)methyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide?
The IUPAC name of N-[cyano-(2-fluorophenyl)methyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide (CID 56515521) is N-[cyano-(2-fluorophenyl)methyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide.
What is the SMILES notation for N-[cyano-(2-fluorophenyl)methyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide?
The canonical SMILES for N-[cyano-(2-fluorophenyl)methyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC(C#N)c1ccccc1F)n2C.
What is the InChIKey of N-[cyano-(2-fluorophenyl)methyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide?
The InChIKey is LUEYFPWBVSFQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3S/c1-4-29(5-2)33(31,32)16-10-11-21-19(14-16)26-22(28(21)3)12-13-23(30)27-20(15-25)17-8-6-7-9-18(17)24/h6-11,14,20H,4-5,12-13H2,1-3H3,(H,27,30).
What are the key properties of N-[cyano-(2-fluorophenyl)methyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide?
N-[cyano-(2-fluorophenyl)methyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide has a molecular weight of 471.56 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(2-fluorophenyl)methyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide is sourced from PubChem (CID 56515521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).