1-(2-nitrophenyl)-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanesulfonamide

C15H11F3N4O4S — CID 5159145

IUPAC1-(2-nitrophenyl)-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanesulfonamide
SMILESO=[N+]([O-])c1ccccc1CS(=O)(=O)Nc1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C15H11F3N4O4S/c16-15(17,18)14-19-11-6-5-10(7-12(11)20-14)21-27(25,26)8-9-3-1-2-4-13(9)22(23)24/h1-7,21H,8H2,(H,19,20)
InChIKeyVVTKSRALRMGOFE-UHFFFAOYSA-N
MW400.34 g/mol
LogP3.43
Rot. Bonds5

About 1-(2-nitrophenyl)-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanesulfonamide

1-(2-nitrophenyl)-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanesulfonamide (PubChem CID 5159145) has the molecular formula C15H11F3N4O4S and a molecular weight of 400.34 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanesulfonamide.

Molecular Properties

Compound Name1-(2-nitrophenyl)-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanesulfonamide
PubChem CID5159145
Molecular FormulaC15H11F3N4O4S
Molecular Weight400.34 g/mol
Exact Mass400.05
IUPAC Name1-(2-nitrophenyl)-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanesulfonamide
SMILESO=[N+]([O-])c1ccccc1CS(=O)(=O)Nc1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C15H11F3N4O4S/c16-15(17,18)14-19-11-6-5-10(7-12(11)20-14)21-27(25,26)8-9-3-1-2-4-13(9)22(23)24/h1-7,21H,8H2,(H,19,20)
InChIKeyVVTKSRALRMGOFE-UHFFFAOYSA-N
XLogP3.43
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chloro-3-nitro-2-pyridinyl)-2-(trifluoromethyl)-3H-benzimidazol-5-amine
CID 146338672
N-(4-hydroxyphenyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62022225
4-methyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]benzenesulfonamide
CID 1119769
N-(9H-fluoren-2-yl)-1-(2-nitrophenyl)methanesulfonamide
CID 4626592
2-bromo-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]benzenesulfonamide
CID 3695952
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-nitrophenyl)methanesulfonamide
CID 3751776
3-methyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]benzenesulfonamide
CID 4669195
1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 3734550
3-chloro-4-methyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]benzenesulfonamide
CID 3608077
1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide
CID 62946479
N-(4-chloro-2-pyridinyl)-1-(2-nitrophenyl)methanesulfonamide
CID 75456857
N-(2-methyl-3H-benzimidazol-5-yl)ethanesulfonamide
CID 64584356

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanesulfonamide?
The IUPAC name of 1-(2-nitrophenyl)-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanesulfonamide (CID 5159145) is 1-(2-nitrophenyl)-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanesulfonamide.
What is the SMILES notation for 1-(2-nitrophenyl)-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanesulfonamide?
The canonical SMILES for 1-(2-nitrophenyl)-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanesulfonamide is O=[N+]([O-])c1ccccc1CS(=O)(=O)Nc1ccc2nc(C(F)(F)F)[nH]c2c1.
What is the InChIKey of 1-(2-nitrophenyl)-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanesulfonamide?
The InChIKey is VVTKSRALRMGOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O4S/c16-15(17,18)14-19-11-6-5-10(7-12(11)20-14)21-27(25,26)8-9-3-1-2-4-13(9)22(23)24/h1-7,21H,8H2,(H,19,20).
What are the key properties of 1-(2-nitrophenyl)-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanesulfonamide?
1-(2-nitrophenyl)-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanesulfonamide has a molecular weight of 400.34 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanesulfonamide is sourced from PubChem (CID 5159145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).