2-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide

C23H21N3O3S — CID 59008035

IUPAC2-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESCCOc1ccc(/C=C/c2nc3ccc(-c4ccccc4S(N)(=O)=O)cc3[nH]2)cc1
InChIInChI=1S/C23H21N3O3S/c1-2-29-18-11-7-16(8-12-18)9-14-23-25-20-13-10-17(15-21(20)26-23)19-5-3-4-6-22(19)30(24,27)28/h3-15H,2H2,1H3,(H,25,26)(H2,24,27,28)/b14-9+
InChIKeyJMQNNKRJCWFHKC-NTEUORMPSA-N
MW419.51 g/mol
LogP4.45
Rot. Bonds6

About 2-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide

2-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide (PubChem CID 59008035) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
PubChem CID59008035
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name2-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESCCOc1ccc(/C=C/c2nc3ccc(-c4ccccc4S(N)(=O)=O)cc3[nH]2)cc1
InChIInChI=1S/C23H21N3O3S/c1-2-29-18-11-7-16(8-12-18)9-14-23-25-20-13-10-17(15-21(20)26-23)19-5-3-4-6-22(19)30(24,27)28/h3-15H,2H2,1H3,(H,25,26)(H2,24,27,28)/b14-9+
InChIKeyJMQNNKRJCWFHKC-NTEUORMPSA-N
XLogP4.45
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide (CID 59008035) is 2-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide is CCOc1ccc(/C=C/c2nc3ccc(-c4ccccc4S(N)(=O)=O)cc3[nH]2)cc1.
What is the InChIKey of 2-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is JMQNNKRJCWFHKC-NTEUORMPSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-2-29-18-11-7-16(8-12-18)9-14-23-25-20-13-10-17(15-21(20)26-23)19-5-3-4-6-22(19)30(24,27)28/h3-15H,2H2,1H3,(H,25,26)(H2,24,27,28)/b14-9+.
What are the key properties of 2-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
2-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 419.51 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 59008035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).