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

C25H25N3O2S — CID 53341469

IUPACN-[2-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESCC(C)c1ccc(/C=C/c2nc3ccc(-c4ccccc4NS(C)(=O)=O)cc3[nH]2)cc1
InChIInChI=1S/C25H25N3O2S/c1-17(2)19-11-8-18(9-12-19)10-15-25-26-23-14-13-20(16-24(23)27-25)21-6-4-5-7-22(21)28-31(3,29)30/h4-17,28H,1-3H3,(H,26,27)/b15-10+
InChIKeyZZMXKPXEMOPFCL-XNTDXEJSSA-N
MW431.56 g/mol
LogP5.90
Rot. Bonds6

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

N-[2-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (PubChem CID 53341469) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[2-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
PubChem CID53341469
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC NameN-[2-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESCC(C)c1ccc(/C=C/c2nc3ccc(-c4ccccc4NS(C)(=O)=O)cc3[nH]2)cc1
InChIInChI=1S/C25H25N3O2S/c1-17(2)19-11-8-18(9-12-19)10-15-25-26-23-14-13-20(16-24(23)27-25)21-6-4-5-7-22(21)28-31(3,29)30/h4-17,28H,1-3H3,(H,26,27)/b15-10+
InChIKeyZZMXKPXEMOPFCL-XNTDXEJSSA-N
XLogP5.90
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (CID 53341469) is N-[2-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is CC(C)c1ccc(/C=C/c2nc3ccc(-c4ccccc4NS(C)(=O)=O)cc3[nH]2)cc1.
What is the InChIKey of N-[2-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is ZZMXKPXEMOPFCL-XNTDXEJSSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-17(2)19-11-8-18(9-12-19)10-15-25-26-23-14-13-20(16-24(23)27-25)21-6-4-5-7-22(21)28-31(3,29)30/h4-17,28H,1-3H3,(H,26,27)/b15-10+.
What are the key properties of N-[2-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
N-[2-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 431.56 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 53341469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).