(E)-N-(1-tert-butylbenzimidazol-2-yl)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide

C22H26N4O3S — CID 56508938

IUPAC(E)-N-(1-tert-butylbenzimidazol-2-yl)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide
SMILESCCNS(=O)(=O)c1ccc(/C=C/C(=O)Nc2nc3ccccc3n2C(C)(C)C)cc1
InChIInChI=1S/C22H26N4O3S/c1-5-23-30(28,29)17-13-10-16(11-14-17)12-15-20(27)25-21-24-18-8-6-7-9-19(18)26(21)22(2,3)4/h6-15,23H,5H2,1-4H3,(H,24,25,27)/b15-12+
InChIKeyNHIRKIRYQXUSQJ-NTCAYCPXSA-N
MW426.54 g/mol
LogP3.74
Rot. Bonds6

About (E)-N-(1-tert-butylbenzimidazol-2-yl)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide

(E)-N-(1-tert-butylbenzimidazol-2-yl)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 56508938) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is (E)-N-(1-tert-butylbenzimidazol-2-yl)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-tert-butylbenzimidazol-2-yl)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide
PubChem CID56508938
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name(E)-N-(1-tert-butylbenzimidazol-2-yl)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide
SMILESCCNS(=O)(=O)c1ccc(/C=C/C(=O)Nc2nc3ccccc3n2C(C)(C)C)cc1
InChIInChI=1S/C22H26N4O3S/c1-5-23-30(28,29)17-13-10-16(11-14-17)12-15-20(27)25-21-24-18-8-6-7-9-19(18)26(21)22(2,3)4/h6-15,23H,5H2,1-4H3,(H,24,25,27)/b15-12+
InChIKeyNHIRKIRYQXUSQJ-NTCAYCPXSA-N
XLogP3.74
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.74
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

N-(1-tert-butylbenzimidazol-2-yl)-4,4-dimethylpent-2-enamide
CID 72689962
(E)-3-(4-methoxyphenyl)-N-(1-methylbenzimidazol-2-yl)prop-2-enamide
CID 873082
N-[2-[[(E)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enoyl]amino]ethyl]benzamide
CID 38826839
N-[4-(1-methylbenzimidazol-2-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 72685656
(E)-3-[4-(ethylsulfamoyl)phenyl]-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 46450480
N-[3-chloro-2-(dimethylamino)phenyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide
CID 55972471
3-acetamido-N-(1-tert-butylbenzimidazol-2-yl)propanamide
CID 51093634
(E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid
CID 103460325
2-[2-(ethylamino)benzimidazol-1-yl]-2-methylpropanoic acid
CID 82359602
N-ethyl-4-[3-(4-methoxyphenyl)prop-2-enoyl]benzenesulfonamide
CID 123832294
(E)-3-[4-(methylsulfamoyl)phenyl]-N-phenylprop-2-enamide
CID 51280623
3-[4-(benzylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 5176366

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-tert-butylbenzimidazol-2-yl)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(1-tert-butylbenzimidazol-2-yl)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide (CID 56508938) is (E)-N-(1-tert-butylbenzimidazol-2-yl)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1-tert-butylbenzimidazol-2-yl)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(1-tert-butylbenzimidazol-2-yl)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide is CCNS(=O)(=O)c1ccc(/C=C/C(=O)Nc2nc3ccccc3n2C(C)(C)C)cc1.
What is the InChIKey of (E)-N-(1-tert-butylbenzimidazol-2-yl)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is NHIRKIRYQXUSQJ-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-5-23-30(28,29)17-13-10-16(11-14-17)12-15-20(27)25-21-24-18-8-6-7-9-19(18)26(21)22(2,3)4/h6-15,23H,5H2,1-4H3,(H,24,25,27)/b15-12+.
What are the key properties of (E)-N-(1-tert-butylbenzimidazol-2-yl)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide?
(E)-N-(1-tert-butylbenzimidazol-2-yl)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 426.54 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-tert-butylbenzimidazol-2-yl)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 56508938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).