N-methyl-N-[(2-methylphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetamide

C19H20F3NO3S — CID 86989412

IUPACN-methyl-N-[(2-methylphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetamide
SMILESCc1ccccc1CN(C)C(=O)CS(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3NO3S/c1-14-6-3-4-8-16(14)11-23(2)18(24)13-27(25,26)12-15-7-5-9-17(10-15)19(20,21)22/h3-10H,11-13H2,1-2H3
InChIKeyAKISHXHPPLWYGA-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.59
Rot. Bonds6

About N-methyl-N-[(2-methylphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetamide

N-methyl-N-[(2-methylphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetamide (PubChem CID 86989412) has the molecular formula C19H20F3NO3S and a molecular weight of 399.43 g/mol. Its IUPAC name is N-methyl-N-[(2-methylphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[(2-methylphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetamide
PubChem CID86989412
Molecular FormulaC19H20F3NO3S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC NameN-methyl-N-[(2-methylphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetamide
SMILESCc1ccccc1CN(C)C(=O)CS(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3NO3S/c1-14-6-3-4-8-16(14)11-23(2)18(24)13-27(25,26)12-15-7-5-9-17(10-15)19(20,21)22/h3-10H,11-13H2,1-2H3
InChIKeyAKISHXHPPLWYGA-UHFFFAOYSA-N
XLogP3.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-methylphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetamide?
The IUPAC name of N-methyl-N-[(2-methylphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetamide (CID 86989412) is N-methyl-N-[(2-methylphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetamide.
What is the SMILES notation for N-methyl-N-[(2-methylphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetamide?
The canonical SMILES for N-methyl-N-[(2-methylphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetamide is Cc1ccccc1CN(C)C(=O)CS(=O)(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-methyl-N-[(2-methylphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetamide?
The InChIKey is AKISHXHPPLWYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO3S/c1-14-6-3-4-8-16(14)11-23(2)18(24)13-27(25,26)12-15-7-5-9-17(10-15)19(20,21)22/h3-10H,11-13H2,1-2H3.
What are the key properties of N-methyl-N-[(2-methylphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetamide?
N-methyl-N-[(2-methylphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetamide has a molecular weight of 399.43 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-methylphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetamide is sourced from PubChem (CID 86989412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).