4-[(3-chlorophenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide

C22H19ClF3N3O3S — CID 140515248

IUPAC4-[(3-chlorophenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
SMILESCS(=O)(=O)N(Cc1cccc(Cl)c1)c1ccc(C(=O)NCc2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C22H19ClF3N3O3S/c1-33(31,32)29(14-15-3-2-4-18(23)11-15)19-8-6-17(7-9-19)21(30)28-13-16-5-10-20(27-12-16)22(24,25)26/h2-12H,13-14H2,1H3,(H,28,30)
InChIKeyNQHAFEBLFUZQNJ-UHFFFAOYSA-N
MW497.93 g/mol
LogP4.65
Rot. Bonds7

About 4-[(3-chlorophenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide

4-[(3-chlorophenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide (PubChem CID 140515248) has the molecular formula C22H19ClF3N3O3S and a molecular weight of 497.93 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
PubChem CID140515248
Molecular FormulaC22H19ClF3N3O3S
Molecular Weight497.93 g/mol
Exact Mass497.08
IUPAC Name4-[(3-chlorophenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
SMILESCS(=O)(=O)N(Cc1cccc(Cl)c1)c1ccc(C(=O)NCc2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C22H19ClF3N3O3S/c1-33(31,32)29(14-15-3-2-4-18(23)11-15)19-8-6-17(7-9-19)21(30)28-13-16-5-10-20(27-12-16)22(24,25)26/h2-12H,13-14H2,1H3,(H,28,30)
InChIKeyNQHAFEBLFUZQNJ-UHFFFAOYSA-N
XLogP4.65
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.93
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-methoxyphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 140515239
4-[(5-fluoro-2-methylphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 140515245
N-[4-[(3-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
CID 87856471
4-[(2,3-dichlorophenyl)methyl-[3-(dimethylamino)propylsulfonyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 69182528
4-(methylamino)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 71197021
4-[(N-methylsulfonylanilino)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 1107721
4-[benzoyl-[(2,3-dichlorophenyl)methyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 69181074
N-[(4-chlorophenyl)methyl]-4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]benzamide
CID 53287248
N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 16660626
N-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1210619
N-[(4-chlorophenyl)methyl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1107896
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 30391343

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The IUPAC name of 4-[(3-chlorophenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide (CID 140515248) is 4-[(3-chlorophenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The canonical SMILES for 4-[(3-chlorophenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide is CS(=O)(=O)N(Cc1cccc(Cl)c1)c1ccc(C(=O)NCc2ccc(C(F)(F)F)nc2)cc1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The InChIKey is NQHAFEBLFUZQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O3S/c1-33(31,32)29(14-15-3-2-4-18(23)11-15)19-8-6-17(7-9-19)21(30)28-13-16-5-10-20(27-12-16)22(24,25)26/h2-12H,13-14H2,1H3,(H,28,30).
What are the key properties of 4-[(3-chlorophenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
4-[(3-chlorophenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide has a molecular weight of 497.93 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide is sourced from PubChem (CID 140515248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).