2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-benzimidazole

C14H8F3N3O4S2 — CID 1336753

IUPAC2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-benzimidazole
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Sc1nc2ccccc2[nH]1
InChIInChI=1S/C14H8F3N3O4S2/c15-14(16,17)26(23,24)8-5-6-12(11(7-8)20(21)22)25-13-18-9-3-1-2-4-10(9)19-13/h1-7H,(H,18,19)
InChIKeyCNXPXYYJQNDCLC-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.92
Rot. Bonds4

About 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-benzimidazole

2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-benzimidazole (PubChem CID 1336753) has the molecular formula C14H8F3N3O4S2 and a molecular weight of 403.36 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-benzimidazole
PubChem CID1336753
Molecular FormulaC14H8F3N3O4S2
Molecular Weight403.36 g/mol
Exact Mass402.99
IUPAC Name2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-benzimidazole
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Sc1nc2ccccc2[nH]1
InChIInChI=1S/C14H8F3N3O4S2/c15-14(16,17)26(23,24)8-5-6-12(11(7-8)20(21)22)25-13-18-9-3-1-2-4-10(9)19-13/h1-7H,(H,18,19)
InChIKeyCNXPXYYJQNDCLC-UHFFFAOYSA-N
XLogP3.92
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-benzimidazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-benzimidazole?
The IUPAC name of 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-benzimidazole (CID 1336753) is 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-benzimidazole.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-benzimidazole?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-benzimidazole is O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Sc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-benzimidazole?
The InChIKey is CNXPXYYJQNDCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O4S2/c15-14(16,17)26(23,24)8-5-6-12(11(7-8)20(21)22)25-13-18-9-3-1-2-4-10(9)19-13/h1-7H,(H,18,19).
What are the key properties of 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-benzimidazole?
2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-benzimidazole has a molecular weight of 403.36 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-benzimidazole is sourced from PubChem (CID 1336753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).