4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide

C26H29FN2O3S — CID 133217975

IUPAC4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
SMILESCc1cc(C)c(C(C)NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C26H29FN2O3S/c1-17-14-19(3)24(15-18(17)2)20(4)28-26(30)21-10-12-23(13-11-21)29(33(5,31)32)16-22-8-6-7-9-25(22)27/h6-15,20H,16H2,1-5H3,(H,28,30)
InChIKeyKWIMIBYYSBIGFM-UHFFFAOYSA-N
MW468.59 g/mol
LogP5.21
Rot. Bonds7

About 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide

4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide (PubChem CID 133217975) has the molecular formula C26H29FN2O3S and a molecular weight of 468.59 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
PubChem CID133217975
Molecular FormulaC26H29FN2O3S
Molecular Weight468.59 g/mol
Exact Mass468.19
IUPAC Name4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
SMILESCc1cc(C)c(C(C)NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C26H29FN2O3S/c1-17-14-19(3)24(15-18(17)2)20(4)28-26(30)21-10-12-23(13-11-21)29(33(5,31)32)16-22-8-6-7-9-25(22)27/h6-15,20H,16H2,1-5H3,(H,28,30)
InChIKeyKWIMIBYYSBIGFM-UHFFFAOYSA-N
XLogP5.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30463949
N-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 43906009
4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133217977
4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
CID 94020257
4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 125077384
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2-methoxyphenyl)ethyl]benzamide
CID 133161124
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 28577730
N-(2,4-difluorophenyl)-4-[(2-fluorophenyl)methyl-methylsulfonylamino]benzamide
CID 19062175
N-(3,4-dimethylphenyl)-N-[(2-fluorophenyl)methyl]methanesulfonamide
CID 961740
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 94018526
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133220319
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide
CID 133235557

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide?
The IUPAC name of 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide (CID 133217975) is 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide is Cc1cc(C)c(C(C)NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1C.
What is the InChIKey of 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide?
The InChIKey is KWIMIBYYSBIGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3S/c1-17-14-19(3)24(15-18(17)2)20(4)28-26(30)21-10-12-23(13-11-21)29(33(5,31)32)16-22-8-6-7-9-25(22)27/h6-15,20H,16H2,1-5H3,(H,28,30).
What are the key properties of 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide?
4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide has a molecular weight of 468.59 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide is sourced from PubChem (CID 133217975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).