4-(2-cyanoethylsulfamoyl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzamide

C23H18FN5O3S — CID 55729597

IUPAC4-(2-cyanoethylsulfamoyl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3nc(-c4ccc(F)cc4)[nH]c3c2)cc1
InChIInChI=1S/C23H18FN5O3S/c24-17-6-2-15(3-7-17)22-28-20-11-8-18(14-21(20)29-22)27-23(30)16-4-9-19(10-5-16)33(31,32)26-13-1-12-25/h2-11,14,26H,1,13H2,(H,27,30)(H,28,29)
InChIKeyMYILFBQOSGTSQG-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.81
Rot. Bonds7

About 4-(2-cyanoethylsulfamoyl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzamide

4-(2-cyanoethylsulfamoyl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzamide (PubChem CID 55729597) has the molecular formula C23H18FN5O3S and a molecular weight of 463.49 g/mol. Its IUPAC name is 4-(2-cyanoethylsulfamoyl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzamide.

Molecular Properties

Compound Name4-(2-cyanoethylsulfamoyl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzamide
PubChem CID55729597
Molecular FormulaC23H18FN5O3S
Molecular Weight463.49 g/mol
Exact Mass463.11
IUPAC Name4-(2-cyanoethylsulfamoyl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3nc(-c4ccc(F)cc4)[nH]c3c2)cc1
InChIInChI=1S/C23H18FN5O3S/c24-17-6-2-15(3-7-17)22-28-20-11-8-18(14-21(20)29-22)27-23(30)16-4-9-19(10-5-16)33(31,32)26-13-1-12-25/h2-11,14,26H,1,13H2,(H,27,30)(H,28,29)
InChIKeyMYILFBQOSGTSQG-UHFFFAOYSA-N
XLogP3.81
TPSA127.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[4-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]carbamoyl]phenyl]carbamate
CID 155944894
4-(2-cyanoethylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 34304039
4-(2-cyanoethylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 34298929
4-[(2-phenylacetyl)amino]-N-[4-[6-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 2832124
N-[4-[6-(1,2,2-tricyanoethenylamino)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 168608096
methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate
CID 1144077
3,4-dichloro-N-[4-[6-[(3,4-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 10166808
N-(2-pyridin-4-yl-3H-benzimidazol-5-yl)benzamide
CID 53371216
4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide
CID 3113823
N-(3,4-dimethylphenyl)-4-(6-methyl-1H-benzimidazol-2-yl)benzamide
CID 100578851
4-chloro-N-[2-[4-(methylamino)phenyl]-3H-benzimidazol-5-yl]benzamide
CID 142812719
1-ethyl-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzotriazole-5-carboxamide
CID 60516536

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethylsulfamoyl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzamide?
The IUPAC name of 4-(2-cyanoethylsulfamoyl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzamide (CID 55729597) is 4-(2-cyanoethylsulfamoyl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzamide.
What is the SMILES notation for 4-(2-cyanoethylsulfamoyl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzamide?
The canonical SMILES for 4-(2-cyanoethylsulfamoyl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzamide is N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3nc(-c4ccc(F)cc4)[nH]c3c2)cc1.
What is the InChIKey of 4-(2-cyanoethylsulfamoyl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzamide?
The InChIKey is MYILFBQOSGTSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O3S/c24-17-6-2-15(3-7-17)22-28-20-11-8-18(14-21(20)29-22)27-23(30)16-4-9-19(10-5-16)33(31,32)26-13-1-12-25/h2-11,14,26H,1,13H2,(H,27,30)(H,28,29).
What are the key properties of 4-(2-cyanoethylsulfamoyl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzamide?
4-(2-cyanoethylsulfamoyl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzamide has a molecular weight of 463.49 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethylsulfamoyl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzamide is sourced from PubChem (CID 55729597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).