3-(diethylsulfamoyl)-4-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide

C20H25F3N4O3S — CID 55617740

IUPAC3-(diethylsulfamoyl)-4-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)NCCNc2ccc(C(F)(F)F)cn2)ccc1C
InChIInChI=1S/C20H25F3N4O3S/c1-4-27(5-2)31(29,30)17-12-15(7-6-14(17)3)19(28)25-11-10-24-18-9-8-16(13-26-18)20(21,22)23/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,26)(H,25,28)
InChIKeyWFJVPLYUZWMWBT-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.28
Rot. Bonds9

About 3-(diethylsulfamoyl)-4-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide

3-(diethylsulfamoyl)-4-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide (PubChem CID 55617740) has the molecular formula C20H25F3N4O3S and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-(diethylsulfamoyl)-4-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-(diethylsulfamoyl)-4-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
PubChem CID55617740
Molecular FormulaC20H25F3N4O3S
Molecular Weight458.51 g/mol
Exact Mass458.16
IUPAC Name3-(diethylsulfamoyl)-4-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)NCCNc2ccc(C(F)(F)F)cn2)ccc1C
InChIInChI=1S/C20H25F3N4O3S/c1-4-27(5-2)31(29,30)17-12-15(7-6-14(17)3)19(28)25-11-10-24-18-9-8-16(13-26-18)20(21,22)23/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,26)(H,25,28)
InChIKeyWFJVPLYUZWMWBT-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
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

4-fluoro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 46423305
4-butoxy-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 46399393
N-[3-(diethylsulfamoyl)-4-methylphenyl]-4-(trifluoromethyl)benzamide
CID 7688995
3,4-dimethyl-5-(methylsulfamoyl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide
CID 46426611
1-methylsulfonyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,3-dihydroindole-5-carboxamide
CID 55617742
3-[methyl(propan-2-yl)sulfamoyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide
CID 46473392
5-ethyl-4-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]thiophene-2-carboxamide
CID 55617719
3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 46423219
N,N-diethyl-2-methyl-5-[[(4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 2648443
3-(diethylsulfamoyl)-N-[2-[di(propan-2-yl)amino]ethyl]-4-methylbenzamide
CID 27231281
3-(diethylsulfamoyl)-4-methyl-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119433491
3-(diethylsulfamoyl)-N-[(2-fluorophenyl)methyl]-4-methylbenzamide
CID 26241292

Frequently Asked Questions

What is the IUPAC name of 3-(diethylsulfamoyl)-4-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide?
The IUPAC name of 3-(diethylsulfamoyl)-4-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide (CID 55617740) is 3-(diethylsulfamoyl)-4-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-(diethylsulfamoyl)-4-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide?
The canonical SMILES for 3-(diethylsulfamoyl)-4-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide is CCN(CC)S(=O)(=O)c1cc(C(=O)NCCNc2ccc(C(F)(F)F)cn2)ccc1C.
What is the InChIKey of 3-(diethylsulfamoyl)-4-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide?
The InChIKey is WFJVPLYUZWMWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O3S/c1-4-27(5-2)31(29,30)17-12-15(7-6-14(17)3)19(28)25-11-10-24-18-9-8-16(13-26-18)20(21,22)23/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,26)(H,25,28).
What are the key properties of 3-(diethylsulfamoyl)-4-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide?
3-(diethylsulfamoyl)-4-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide has a molecular weight of 458.51 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylsulfamoyl)-4-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide is sourced from PubChem (CID 55617740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).