N,N-dibenzyl-4-(trifluoromethyl)benzenesulfonamide

C21H18F3NO2S — CID 21210254

IUPACN,N-dibenzyl-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H18F3NO2S/c22-21(23,24)19-11-13-20(14-12-19)28(26,27)25(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKeyMYAPBESPFYTSKA-UHFFFAOYSA-N
MW405.44 g/mol
LogP5.10
Rot. Bonds6

About N,N-dibenzyl-4-(trifluoromethyl)benzenesulfonamide

N,N-dibenzyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 21210254) has the molecular formula C21H18F3NO2S and a molecular weight of 405.44 g/mol. Its IUPAC name is N,N-dibenzyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-dibenzyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID21210254
Molecular FormulaC21H18F3NO2S
Molecular Weight405.44 g/mol
Exact Mass405.10
IUPAC NameN,N-dibenzyl-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H18F3NO2S/c22-21(23,24)19-11-13-20(14-12-19)28(26,27)25(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKeyMYAPBESPFYTSKA-UHFFFAOYSA-N
XLogP5.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N,N-dibenzyl-4-(trifluoromethyl)benzenesulfonamide (CID 21210254) is N,N-dibenzyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N,N-dibenzyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N,N-dibenzyl-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MYAPBESPFYTSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO2S/c22-21(23,24)19-11-13-20(14-12-19)28(26,27)25(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14H,15-16H2.
What are the key properties of N,N-dibenzyl-4-(trifluoromethyl)benzenesulfonamide?
N,N-dibenzyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 405.44 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 21210254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).