2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-N-(3-imidazol-1-ylpropyl)benzamide

C21H18F6N4O3S — CID 13280089

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-N-(3-imidazol-1-ylpropyl)benzamide
SMILESO=C(NCCCn1ccnc1)c1ccccc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18F6N4O3S/c22-20(23,24)14-10-15(21(25,26)27)12-16(11-14)35(33,34)30-18-5-2-1-4-17(18)19(32)29-6-3-8-31-9-7-28-13-31/h1-2,4-5,7,9-13,30H,3,6,8H2,(H,29,32)
InChIKeyNCQNHGVMDYKNBM-UHFFFAOYSA-N
MW520.46 g/mol
LogP4.54
Rot. Bonds8

About 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-N-(3-imidazol-1-ylpropyl)benzamide

2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-N-(3-imidazol-1-ylpropyl)benzamide (PubChem CID 13280089) has the molecular formula C21H18F6N4O3S and a molecular weight of 520.46 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-N-(3-imidazol-1-ylpropyl)benzamide.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-N-(3-imidazol-1-ylpropyl)benzamide
PubChem CID13280089
Molecular FormulaC21H18F6N4O3S
Molecular Weight520.46 g/mol
Exact Mass520.10
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-N-(3-imidazol-1-ylpropyl)benzamide
SMILESO=C(NCCCn1ccnc1)c1ccccc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18F6N4O3S/c22-20(23,24)14-10-15(21(25,26)27)12-16(11-14)35(33,34)30-18-5-2-1-4-17(18)19(32)29-6-3-8-31-9-7-28-13-31/h1-2,4-5,7,9-13,30H,3,6,8H2,(H,29,32)
InChIKeyNCQNHGVMDYKNBM-UHFFFAOYSA-N
XLogP4.54
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluorophenyl)sulfonylamino]-N-(3-imidazol-1-ylpropyl)benzamide
CID 3615178
hydron;N-(3-imidazol-1-ylpropyl)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide;chloride
CID 3000011
N-(3-imidazol-1-ylpropyl)-2-[(2,3,4-trichlorophenyl)sulfonylamino]benzamide
CID 13280079
N-(3-hydroxypropyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 78843246
2-(2,2-dimethylpropanoylamino)-N-(3-imidazol-1-ylpropyl)benzamide
CID 2929720
2,3-difluoro-N-(3-imidazol-1-ylpropyl)benzamide
CID 62649023
3-[(2-chlorophenyl)sulfamoyl]-N-(3-imidazol-1-ylpropyl)benzamide
CID 35513235
N-(2-imidazol-1-ylethyl)-2-(methylamino)benzamide
CID 61375960
3,5-ditert-butyl-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53352599
2-(dimethylamino)-N-(3-imidazol-1-ylpropyl)benzamide
CID 110463562
2-(3-imidazol-1-ylpropylcarbamoyl)pyridine-3-carboxylic acid
CID 19155028
N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzamide
CID 3274730

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-N-(3-imidazol-1-ylpropyl)benzamide?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-N-(3-imidazol-1-ylpropyl)benzamide (CID 13280089) is 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-N-(3-imidazol-1-ylpropyl)benzamide.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-N-(3-imidazol-1-ylpropyl)benzamide?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-N-(3-imidazol-1-ylpropyl)benzamide is O=C(NCCCn1ccnc1)c1ccccc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-N-(3-imidazol-1-ylpropyl)benzamide?
The InChIKey is NCQNHGVMDYKNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N4O3S/c22-20(23,24)14-10-15(21(25,26)27)12-16(11-14)35(33,34)30-18-5-2-1-4-17(18)19(32)29-6-3-8-31-9-7-28-13-31/h1-2,4-5,7,9-13,30H,3,6,8H2,(H,29,32).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-N-(3-imidazol-1-ylpropyl)benzamide?
2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-N-(3-imidazol-1-ylpropyl)benzamide has a molecular weight of 520.46 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-N-(3-imidazol-1-ylpropyl)benzamide is sourced from PubChem (CID 13280089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).