N-[4-(1-methylbenzimidazol-2-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide

C24H22N4O3S — CID 72685656

IUPACN-[4-(1-methylbenzimidazol-2-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESCNS(=O)(=O)c1ccc(C=CC(=O)Nc2ccc(-c3nc4ccccc4n3C)cc2)cc1
InChIInChI=1S/C24H22N4O3S/c1-25-32(30,31)20-14-7-17(8-15-20)9-16-23(29)26-19-12-10-18(11-13-19)24-27-21-5-3-4-6-22(21)28(24)2/h3-16,25H,1-2H3,(H,26,29)
InChIKeyLBBVEHIUYIUDPH-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.80
Rot. Bonds6

About N-[4-(1-methylbenzimidazol-2-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide

N-[4-(1-methylbenzimidazol-2-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 72685656) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[4-(1-methylbenzimidazol-2-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(1-methylbenzimidazol-2-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
PubChem CID72685656
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC NameN-[4-(1-methylbenzimidazol-2-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESCNS(=O)(=O)c1ccc(C=CC(=O)Nc2ccc(-c3nc4ccccc4n3C)cc2)cc1
InChIInChI=1S/C24H22N4O3S/c1-25-32(30,31)20-14-7-17(8-15-20)9-16-23(29)26-19-12-10-18(11-13-19)24-27-21-5-3-4-6-22(21)28(24)2/h3-16,25H,1-2H3,(H,26,29)
InChIKeyLBBVEHIUYIUDPH-UHFFFAOYSA-N
XLogP3.80
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-(1H-benzimidazol-2-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 55555607
(E)-3-[4-(methylsulfamoyl)phenyl]-N-phenylprop-2-enamide
CID 51280623
(E)-3-[4-(methylsulfamoyl)phenyl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 25391728
(E)-3-[4-(methylsulfamoyl)phenyl]-N-[4-(1,3-thiazol-2-yl)phenyl]prop-2-enamide
CID 34552188
N-[4-(1H-imidazol-2-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 76879147
(E)-3-(3,4-dichlorophenyl)-N-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 9219752
(E)-3-(4-methoxyphenyl)-N-(1-methylbenzimidazol-2-yl)prop-2-enamide
CID 873082
(E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 1106549
5-bromo-N-[4-(1-methylbenzimidazol-2-yl)phenyl]furan-2-carboxamide
CID 51135396
N-[4-(acetylsulfamoyl)phenyl]-3-phenylprop-2-enamide
CID 884609
(E)-N-[4-(6-amino-1-hydroxybenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 89209710
(E)-N-(1-tert-butylbenzimidazol-2-yl)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide
CID 56508938

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-methylbenzimidazol-2-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(1-methylbenzimidazol-2-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide (CID 72685656) is N-[4-(1-methylbenzimidazol-2-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(1-methylbenzimidazol-2-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(1-methylbenzimidazol-2-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide is CNS(=O)(=O)c1ccc(C=CC(=O)Nc2ccc(-c3nc4ccccc4n3C)cc2)cc1.
What is the InChIKey of N-[4-(1-methylbenzimidazol-2-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is LBBVEHIUYIUDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-25-32(30,31)20-14-7-17(8-15-20)9-16-23(29)26-19-12-10-18(11-13-19)24-27-21-5-3-4-6-22(21)28(24)2/h3-16,25H,1-2H3,(H,26,29).
What are the key properties of N-[4-(1-methylbenzimidazol-2-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
N-[4-(1-methylbenzimidazol-2-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 446.53 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-methylbenzimidazol-2-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 72685656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).