3-[methyl(propan-2-yl)sulfamoyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide

C20H25F3N4O3S — CID 46473392

IUPAC3-[methyl(propan-2-yl)sulfamoyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide
SMILESCC(C)N(C)S(=O)(=O)c1cccc(C(=O)NCCCNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C20H25F3N4O3S/c1-14(2)27(3)31(29,30)17-7-4-6-15(12-17)19(28)25-11-5-10-24-18-9-8-16(13-26-18)20(21,22)23/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,24,26)(H,25,28)
InChIKeyWJSVGTYPDVILHK-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.36
Rot. Bonds9

About 3-[methyl(propan-2-yl)sulfamoyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide

3-[methyl(propan-2-yl)sulfamoyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide (PubChem CID 46473392) has the molecular formula C20H25F3N4O3S and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-[methyl(propan-2-yl)sulfamoyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide.

Molecular Properties

Compound Name3-[methyl(propan-2-yl)sulfamoyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide
PubChem CID46473392
Molecular FormulaC20H25F3N4O3S
Molecular Weight458.51 g/mol
Exact Mass458.16
IUPAC Name3-[methyl(propan-2-yl)sulfamoyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide
SMILESCC(C)N(C)S(=O)(=O)c1cccc(C(=O)NCCCNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C20H25F3N4O3S/c1-14(2)27(3)31(29,30)17-7-4-6-15(12-17)19(28)25-11-5-10-24-18-9-8-16(13-26-18)20(21,22)23/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,24,26)(H,25,28)
InChIKeyWJSVGTYPDVILHK-UHFFFAOYSA-N
XLogP3.36
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.36
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-[methyl(propan-2-yl)sulfamoyl]-N-propylbenzamide
CID 30878906
3,4-dimethyl-5-(methylsulfamoyl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide
CID 46426611
3-(diethylsulfamoyl)-4-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 55617740
N-(2-aminoethyl)-3-[methyl(propan-2-yl)sulfamoyl]benzamide;hydrochloride
CID 119383832
3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 46423219
3-[methyl(propan-2-yl)sulfamoyl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112764022
3-[methyl(propan-2-yl)sulfamoyl]-N-(2-phenylethyl)benzamide
CID 26913083
N-methyl-3-[methyl(propan-2-yl)sulfamoyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 26619521
4-fluoro-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1-benzothiophene-2-carboxamide
CID 46427172
N-(2-amino-2-ethylbutyl)-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 119641846
N-[3-(4-methylpiperidin-1-yl)propyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 35415769
2-(2-methylphenyl)-1,3-dioxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]isoindole-5-carboxamide
CID 46473145

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(propan-2-yl)sulfamoyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide?
The IUPAC name of 3-[methyl(propan-2-yl)sulfamoyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide (CID 46473392) is 3-[methyl(propan-2-yl)sulfamoyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide.
What is the SMILES notation for 3-[methyl(propan-2-yl)sulfamoyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide?
The canonical SMILES for 3-[methyl(propan-2-yl)sulfamoyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide is CC(C)N(C)S(=O)(=O)c1cccc(C(=O)NCCCNc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of 3-[methyl(propan-2-yl)sulfamoyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide?
The InChIKey is WJSVGTYPDVILHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O3S/c1-14(2)27(3)31(29,30)17-7-4-6-15(12-17)19(28)25-11-5-10-24-18-9-8-16(13-26-18)20(21,22)23/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,24,26)(H,25,28).
What are the key properties of 3-[methyl(propan-2-yl)sulfamoyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide?
3-[methyl(propan-2-yl)sulfamoyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide has a molecular weight of 458.51 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(propan-2-yl)sulfamoyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide is sourced from PubChem (CID 46473392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).