(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-[(3-methylphenyl)sulfonylmethyl]phenyl]prop-2-enamide

C30H25N3O3S — CID 158020674

IUPAC(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-[(3-methylphenyl)sulfonylmethyl]phenyl]prop-2-enamide
SMILESCc1cccc(S(=O)(=O)Cc2cccc(/C=C/C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)c2)c1
InChIInChI=1S/C30H25N3O3S/c1-21-8-6-11-24(18-21)37(35,36)20-23-10-7-9-22(19-23)16-17-29(34)31-26-13-3-2-12-25(26)30-32-27-14-4-5-15-28(27)33-30/h2-19H,20H2,1H3,(H,31,34)(H,32,33)/b17-16+
InChIKeyFGAGRHKTDJXFFD-WUKNDPDISA-N
MW507.62 g/mol
LogP6.16
Rot. Bonds7

About (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-[(3-methylphenyl)sulfonylmethyl]phenyl]prop-2-enamide

(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-[(3-methylphenyl)sulfonylmethyl]phenyl]prop-2-enamide (PubChem CID 158020674) has the molecular formula C30H25N3O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-[(3-methylphenyl)sulfonylmethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-[(3-methylphenyl)sulfonylmethyl]phenyl]prop-2-enamide
PubChem CID158020674
Molecular FormulaC30H25N3O3S
Molecular Weight507.62 g/mol
Exact Mass507.16
IUPAC Name(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-[(3-methylphenyl)sulfonylmethyl]phenyl]prop-2-enamide
SMILESCc1cccc(S(=O)(=O)Cc2cccc(/C=C/C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)c2)c1
InChIInChI=1S/C30H25N3O3S/c1-21-8-6-11-24(18-21)37(35,36)20-23-10-7-9-22(19-23)16-17-29(34)31-26-13-3-2-12-25(26)30-32-27-14-4-5-15-28(27)33-30/h2-19H,20H2,1H3,(H,31,34)(H,32,33)/b17-16+
InChIKeyFGAGRHKTDJXFFD-WUKNDPDISA-N
XLogP6.16
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-[(3-methylphenyl)sulfonylmethyl]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide
CID 155125753
4-[(E)-3-[2-(1H-benzimidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002526
(E)-N-(1H-benzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 31494043
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6012174
N-[2-(1H-benzimidazol-2-yl)phenyl]acetamide
CID 5137262
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 134059388
N-[2-(1H-benzimidazol-2-yl)phenyl]-4-(4-methylphenyl)sulfonylbutanamide
CID 18585805
(Z)-N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-3-phenylprop-2-enamide
CID 2173445
3-(benzenesulfonyl)-N-[2-(1H-benzimidazol-2-yl)phenyl]propanamide
CID 7150618
N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(diethylsulfamoyl)benzamide
CID 167924073
(2S)-N-[2-(1H-benzimidazol-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40839279
N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 5168409

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-[(3-methylphenyl)sulfonylmethyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-[(3-methylphenyl)sulfonylmethyl]phenyl]prop-2-enamide (CID 158020674) is (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-[(3-methylphenyl)sulfonylmethyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-[(3-methylphenyl)sulfonylmethyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-[(3-methylphenyl)sulfonylmethyl]phenyl]prop-2-enamide is Cc1cccc(S(=O)(=O)Cc2cccc(/C=C/C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)c2)c1.
What is the InChIKey of (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-[(3-methylphenyl)sulfonylmethyl]phenyl]prop-2-enamide?
The InChIKey is FGAGRHKTDJXFFD-WUKNDPDISA-N. The full InChI is InChI=1S/C30H25N3O3S/c1-21-8-6-11-24(18-21)37(35,36)20-23-10-7-9-22(19-23)16-17-29(34)31-26-13-3-2-12-25(26)30-32-27-14-4-5-15-28(27)33-30/h2-19H,20H2,1H3,(H,31,34)(H,32,33)/b17-16+.
What are the key properties of (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-[(3-methylphenyl)sulfonylmethyl]phenyl]prop-2-enamide?
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-[(3-methylphenyl)sulfonylmethyl]phenyl]prop-2-enamide has a molecular weight of 507.62 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-[(3-methylphenyl)sulfonylmethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 158020674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).