2-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide

C17H18ClF3N2O2S — CID 9191352

IUPAC2-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)Cc1ccc(CNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C17H18ClF3N2O2S/c1-23(2)11-13-5-3-12(4-6-13)10-22-26(24,25)16-9-14(17(19,20)21)7-8-15(16)18/h3-9,22H,10-11H2,1-2H3
InChIKeyTYUUMMFMYAULEM-UHFFFAOYSA-N
MW406.86 g/mol
LogP3.90
Rot. Bonds6

About 2-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide

2-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 9191352) has the molecular formula C17H18ClF3N2O2S and a molecular weight of 406.86 g/mol. Its IUPAC name is 2-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID9191352
Molecular FormulaC17H18ClF3N2O2S
Molecular Weight406.86 g/mol
Exact Mass406.07
IUPAC Name2-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)Cc1ccc(CNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C17H18ClF3N2O2S/c1-23(2)11-13-5-3-12(4-6-13)10-22-26(24,25)16-9-14(17(19,20)21)7-8-15(16)18/h3-9,22H,10-11H2,1-2H3
InChIKeyTYUUMMFMYAULEM-UHFFFAOYSA-N
XLogP3.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide (CID 9191352) is 2-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide is CN(C)Cc1ccc(CNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is TYUUMMFMYAULEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N2O2S/c1-23(2)11-13-5-3-12(4-6-13)10-22-26(24,25)16-9-14(17(19,20)21)7-8-15(16)18/h3-9,22H,10-11H2,1-2H3.
What are the key properties of 2-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 406.86 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 9191352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).