N-[(S)-cyano-(4-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide

C22H24FN5O3S — CID 41029991

IUPACN-[(S)-cyano-(4-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
SMILESCCn1c(CCC(=O)N[C@H](C#N)c2ccc(F)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H24FN5O3S/c1-4-28-20-10-9-17(32(30,31)27(2)3)13-18(20)25-21(28)11-12-22(29)26-19(14-24)15-5-7-16(23)8-6-15/h5-10,13,19H,4,11-12H2,1-3H3,(H,26,29)/t19-/m1/s1
InChIKeyPGNMTIGOGGCZHS-LJQANCHMSA-N
MW457.53 g/mol
LogP2.76
Rot. Bonds8

About N-[(S)-cyano-(4-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide

N-[(S)-cyano-(4-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide (PubChem CID 41029991) has the molecular formula C22H24FN5O3S and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[(S)-cyano-(4-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[(S)-cyano-(4-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
PubChem CID41029991
Molecular FormulaC22H24FN5O3S
Molecular Weight457.53 g/mol
Exact Mass457.16
IUPAC NameN-[(S)-cyano-(4-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
SMILESCCn1c(CCC(=O)N[C@H](C#N)c2ccc(F)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H24FN5O3S/c1-4-28-20-10-9-17(32(30,31)27(2)3)13-18(20)25-21(28)11-12-22(29)26-19(14-24)15-5-7-16(23)8-6-15/h5-10,13,19H,4,11-12H2,1-3H3,(H,26,29)/t19-/m1/s1
InChIKeyPGNMTIGOGGCZHS-LJQANCHMSA-N
XLogP2.76
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.76
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-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 42987416
N-benzhydryl-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 4876131
(2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid
CID 119243818
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]propanamide
CID 43031448
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(6-methylheptan-2-yl)propanamide
CID 46797564
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide
CID 42977393
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-propylpropanamide
CID 24654503
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-ethyl-N-(4-fluorophenyl)propanamide
CID 30997656
N-[4-(cyanomethyl)phenyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 35705492
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]propanamide
CID 55798701
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N,N-dimethylpropanamide
CID 46652516

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyano-(4-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide?
The IUPAC name of N-[(S)-cyano-(4-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide (CID 41029991) is N-[(S)-cyano-(4-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide.
What is the SMILES notation for N-[(S)-cyano-(4-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide?
The canonical SMILES for N-[(S)-cyano-(4-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide is CCn1c(CCC(=O)N[C@H](C#N)c2ccc(F)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of N-[(S)-cyano-(4-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide?
The InChIKey is PGNMTIGOGGCZHS-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24FN5O3S/c1-4-28-20-10-9-17(32(30,31)27(2)3)13-18(20)25-21(28)11-12-22(29)26-19(14-24)15-5-7-16(23)8-6-15/h5-10,13,19H,4,11-12H2,1-3H3,(H,26,29)/t19-/m1/s1.
What are the key properties of N-[(S)-cyano-(4-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide?
N-[(S)-cyano-(4-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide has a molecular weight of 457.53 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyano-(4-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide is sourced from PubChem (CID 41029991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).