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

C23H22F3N3O4S — CID 140515239

IUPAC4-[(3-methoxyphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
SMILESCOc1cccc(CN(c2ccc(C(=O)NCc3ccc(C(F)(F)F)nc3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C23H22F3N3O4S/c1-33-20-5-3-4-16(12-20)15-29(34(2,31)32)19-9-7-18(8-10-19)22(30)28-14-17-6-11-21(27-13-17)23(24,25)26/h3-13H,14-15H2,1-2H3,(H,28,30)
InChIKeyVVTLYBHUEMUQLF-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.01
Rot. Bonds8

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

4-[(3-methoxyphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide (PubChem CID 140515239) has the molecular formula C23H22F3N3O4S and a molecular weight of 493.51 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
PubChem CID140515239
Molecular FormulaC23H22F3N3O4S
Molecular Weight493.51 g/mol
Exact Mass493.13
IUPAC Name4-[(3-methoxyphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
SMILESCOc1cccc(CN(c2ccc(C(=O)NCc3ccc(C(F)(F)F)nc3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C23H22F3N3O4S/c1-33-20-5-3-4-16(12-20)15-29(34(2,31)32)19-9-7-18(8-10-19)22(30)28-14-17-6-11-21(27-13-17)23(24,25)26/h3-13H,14-15H2,1-2H3,(H,28,30)
InChIKeyVVTLYBHUEMUQLF-UHFFFAOYSA-N
XLogP4.01
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-chlorophenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 140515248
4-[(5-fluoro-2-methylphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 140515245
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 53280554
4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 53287240
N-[(4-methoxyphenyl)methyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1118173
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 53287790
4-[(N-methylsulfonylanilino)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 1107721
4-(methylamino)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 71197021
4-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methoxyphenyl)benzamide
CID 53282493
4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[(4-methoxyphenyl)methyl]benzamide
CID 53282579
4-[(2,3-dichlorophenyl)methyl-[3-(dimethylamino)propylsulfonyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 69182528
N-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126184390

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The IUPAC name of 4-[(3-methoxyphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide (CID 140515239) is 4-[(3-methoxyphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide.
What is the SMILES notation for 4-[(3-methoxyphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The canonical SMILES for 4-[(3-methoxyphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide is COc1cccc(CN(c2ccc(C(=O)NCc3ccc(C(F)(F)F)nc3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The InChIKey is VVTLYBHUEMUQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4S/c1-33-20-5-3-4-16(12-20)15-29(34(2,31)32)19-9-7-18(8-10-19)22(30)28-14-17-6-11-21(27-13-17)23(24,25)26/h3-13H,14-15H2,1-2H3,(H,28,30).
What are the key properties of 4-[(3-methoxyphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
4-[(3-methoxyphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide has a molecular weight of 493.51 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide is sourced from PubChem (CID 140515239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).