N-[2-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

C23H21N3O4S2 — CID 24759589

IUPACN-[2-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc2nc(/C=C/c3ccc(S(C)(=O)=O)cc3)[nH]c2c1
InChIInChI=1S/C23H21N3O4S2/c1-31(27,28)18-11-7-16(8-12-18)9-14-23-24-21-13-10-17(15-22(21)25-23)19-5-3-4-6-20(19)26-32(2,29)30/h3-15,26H,1-2H3,(H,24,25)/b14-9+
InChIKeyTVDBIDURCYNCOW-NTEUORMPSA-N
MW467.57 g/mol
LogP4.18
Rot. Bonds6

About N-[2-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

N-[2-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (PubChem CID 24759589) has the molecular formula C23H21N3O4S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[2-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
PubChem CID24759589
Molecular FormulaC23H21N3O4S2
Molecular Weight467.57 g/mol
Exact Mass467.10
IUPAC NameN-[2-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc2nc(/C=C/c3ccc(S(C)(=O)=O)cc3)[nH]c2c1
InChIInChI=1S/C23H21N3O4S2/c1-31(27,28)18-11-7-16(8-12-18)9-14-23-24-21-13-10-17(15-22(21)25-23)19-5-3-4-6-20(19)26-32(2,29)30/h3-15,26H,1-2H3,(H,24,25)/b14-9+
InChIKeyTVDBIDURCYNCOW-NTEUORMPSA-N
XLogP4.18
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (CID 24759589) is N-[2-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1-c1ccc2nc(/C=C/c3ccc(S(C)(=O)=O)cc3)[nH]c2c1.
What is the InChIKey of N-[2-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is TVDBIDURCYNCOW-NTEUORMPSA-N. The full InChI is InChI=1S/C23H21N3O4S2/c1-31(27,28)18-11-7-16(8-12-18)9-14-23-24-21-13-10-17(15-22(21)25-23)19-5-3-4-6-20(19)26-32(2,29)30/h3-15,26H,1-2H3,(H,24,25)/b14-9+.
What are the key properties of N-[2-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
N-[2-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 467.57 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 24759589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).