N-[3-[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide

C23H23F3N2O2S — CID 18511908

IUPACN-[3-[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23F3N2O2S/c1-17-21(27-31(2,29)30)9-6-10-22(17)28(15-18-7-4-3-5-8-18)16-19-11-13-20(14-12-19)23(24,25)26/h3-14,27H,15-16H2,1-2H3
InChIKeyDXIYOJXEZFJRRA-UHFFFAOYSA-N
MW448.51 g/mol
LogP5.59
Rot. Bonds7

About N-[3-[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide

N-[3-[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 18511908) has the molecular formula C23H23F3N2O2S and a molecular weight of 448.51 g/mol. Its IUPAC name is N-[3-[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID18511908
Molecular FormulaC23H23F3N2O2S
Molecular Weight448.51 g/mol
Exact Mass448.14
IUPAC NameN-[3-[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23F3N2O2S/c1-17-21(27-31(2,29)30)9-6-10-22(17)28(15-18-7-4-3-5-8-18)16-19-11-13-20(14-12-19)23(24,25)26/h3-14,27H,15-16H2,1-2H3
InChIKeyDXIYOJXEZFJRRA-UHFFFAOYSA-N
XLogP5.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (CID 18511908) is N-[3-[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is DXIYOJXEZFJRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O2S/c1-17-21(27-31(2,29)30)9-6-10-22(17)28(15-18-7-4-3-5-8-18)16-19-11-13-20(14-12-19)23(24,25)26/h3-14,27H,15-16H2,1-2H3.
What are the key properties of N-[3-[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
N-[3-[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 448.51 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 18511908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).