4-bromo-3-(dimethylsulfamoyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide

C17H18BrF3N4O3S — CID 55969923

IUPAC4-bromo-3-(dimethylsulfamoyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
SMILESCN(C)S(=O)(=O)c1cc(C(=O)NCCNc2ncccc2C(F)(F)F)ccc1Br
InChIInChI=1S/C17H18BrF3N4O3S/c1-25(2)29(27,28)14-10-11(5-6-13(14)18)16(26)24-9-8-23-15-12(17(19,20)21)4-3-7-22-15/h3-7,10H,8-9H2,1-2H3,(H,22,23)(H,24,26)
InChIKeyFPMRPTIQKHTOMV-UHFFFAOYSA-N
MW495.32 g/mol
LogP2.96
Rot. Bonds7

About 4-bromo-3-(dimethylsulfamoyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide

4-bromo-3-(dimethylsulfamoyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide (PubChem CID 55969923) has the molecular formula C17H18BrF3N4O3S and a molecular weight of 495.32 g/mol. Its IUPAC name is 4-bromo-3-(dimethylsulfamoyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-3-(dimethylsulfamoyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
PubChem CID55969923
Molecular FormulaC17H18BrF3N4O3S
Molecular Weight495.32 g/mol
Exact Mass494.02
IUPAC Name4-bromo-3-(dimethylsulfamoyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
SMILESCN(C)S(=O)(=O)c1cc(C(=O)NCCNc2ncccc2C(F)(F)F)ccc1Br
InChIInChI=1S/C17H18BrF3N4O3S/c1-25(2)29(27,28)14-10-11(5-6-13(14)18)16(26)24-9-8-23-15-12(17(19,20)21)4-3-7-22-15/h3-7,10H,8-9H2,1-2H3,(H,22,23)(H,24,26)
InChIKeyFPMRPTIQKHTOMV-UHFFFAOYSA-N
XLogP2.96
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.32
LogP ≤ 52.96
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

3-[methoxy(methyl)sulfamoyl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 55933893
4-methoxy-3-(propan-2-ylsulfamoyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 55932878
5-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyridine-2,5-dicarboxamide
CID 86859159
4-[(4-methoxyphenyl)sulfamoyl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 55834263
N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]thiophene-2-carboxamide
CID 131963289
1-phenyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrazole-3-carboxamide
CID 55834000
3-(pyridin-3-ylmethoxy)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 55932884
4-bromo-3-(dimethylsulfamoyl)-N-[3-(4-hydroxyphenyl)propyl]benzamide
CID 86974402
N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,2,5-thiadiazole-3-carboxamide
CID 87040895
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea
CID 55910993
4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-(dimethylsulfamoyl)benzamide
CID 30500581
4-bromo-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(dimethylsulfamoyl)benzamide
CID 46796939

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(dimethylsulfamoyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide?
The IUPAC name of 4-bromo-3-(dimethylsulfamoyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide (CID 55969923) is 4-bromo-3-(dimethylsulfamoyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide.
What is the SMILES notation for 4-bromo-3-(dimethylsulfamoyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide?
The canonical SMILES for 4-bromo-3-(dimethylsulfamoyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide is CN(C)S(=O)(=O)c1cc(C(=O)NCCNc2ncccc2C(F)(F)F)ccc1Br.
What is the InChIKey of 4-bromo-3-(dimethylsulfamoyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide?
The InChIKey is FPMRPTIQKHTOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF3N4O3S/c1-25(2)29(27,28)14-10-11(5-6-13(14)18)16(26)24-9-8-23-15-12(17(19,20)21)4-3-7-22-15/h3-7,10H,8-9H2,1-2H3,(H,22,23)(H,24,26).
What are the key properties of 4-bromo-3-(dimethylsulfamoyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide?
4-bromo-3-(dimethylsulfamoyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide has a molecular weight of 495.32 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(dimethylsulfamoyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide is sourced from PubChem (CID 55969923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).