4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide

C28H32FN3O3S — CID 46767762

IUPAC4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCc2ccc(CN3CCCCC3)cc2)cc1
InChIInChI=1S/C28H32FN3O3S/c1-36(34,35)32(21-25-7-3-4-8-27(25)29)26-15-13-24(14-16-26)28(33)30-19-22-9-11-23(12-10-22)20-31-17-5-2-6-18-31/h3-4,7-16H,2,5-6,17-21H2,1H3,(H,30,33)
InChIKeyCBAWUGNVHDFBGM-UHFFFAOYSA-N
MW509.65 g/mol
LogP4.71
Rot. Bonds9

About 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide

4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 46767762) has the molecular formula C28H32FN3O3S and a molecular weight of 509.65 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID46767762
Molecular FormulaC28H32FN3O3S
Molecular Weight509.65 g/mol
Exact Mass509.21
IUPAC Name4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCc2ccc(CN3CCCCC3)cc2)cc1
InChIInChI=1S/C28H32FN3O3S/c1-36(34,35)32(21-25-7-3-4-8-27(25)29)26-15-13-24(14-16-26)28(33)30-19-22-9-11-23(12-10-22)20-31-17-5-2-6-18-31/h3-4,7-16H,2,5-6,17-21H2,1H3,(H,30,33)
InChIKeyCBAWUGNVHDFBGM-UHFFFAOYSA-N
XLogP4.71
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(N-methylsulfonylanilino)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 46767156
4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 46767764
4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(4-imidazol-1-ylphenyl)methyl]benzamide
CID 46764281
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968
N-cyclohexyl-4-[(2-fluorophenyl)methyl-methylsulfonylamino]benzamide
CID 53282659
N-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1210619
4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[(2-fluorophenyl)methyl]benzamide
CID 53287059
4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(2-imidazol-1-ylphenyl)methyl]benzamide
CID 30394400
4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2-fluorophenyl)methyl]benzamide
CID 53287117
4-(methylsulfonylmethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 8969533
2,6-difluoro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 51232553
N-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126184390

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide (CID 46767762) is 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide is CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCc2ccc(CN3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is CBAWUGNVHDFBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3S/c1-36(34,35)32(21-25-7-3-4-8-27(25)29)26-15-13-24(14-16-26)28(33)30-19-22-9-11-23(12-10-22)20-31-17-5-2-6-18-31/h3-4,7-16H,2,5-6,17-21H2,1H3,(H,30,33).
What are the key properties of 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide?
4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 509.65 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 46767762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).