N-(3-benzyl-4-chlorophenyl)-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide

C21H18ClF3N2O2S — CID 23521690

IUPACN-(3-benzyl-4-chlorophenyl)-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1ccc(Cl)c(Cc2ccccc2)c1
InChIInChI=1S/C21H18ClF3N2O2S/c22-20-9-8-19(12-18(20)11-16-5-2-1-3-6-16)27(14-17-7-4-10-26-13-17)30(28,29)15-21(23,24)25/h1-10,12-13H,11,14-15H2
InChIKeyBIVBJEFMPNUNIR-UHFFFAOYSA-N
MW454.90 g/mol
LogP5.22
Rot. Bonds7

About N-(3-benzyl-4-chlorophenyl)-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide

N-(3-benzyl-4-chlorophenyl)-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide (PubChem CID 23521690) has the molecular formula C21H18ClF3N2O2S and a molecular weight of 454.90 g/mol. Its IUPAC name is N-(3-benzyl-4-chlorophenyl)-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound NameN-(3-benzyl-4-chlorophenyl)-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide
PubChem CID23521690
Molecular FormulaC21H18ClF3N2O2S
Molecular Weight454.90 g/mol
Exact Mass454.07
IUPAC NameN-(3-benzyl-4-chlorophenyl)-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1ccc(Cl)c(Cc2ccccc2)c1
InChIInChI=1S/C21H18ClF3N2O2S/c22-20-9-8-19(12-18(20)11-16-5-2-1-3-6-16)27(14-17-7-4-10-26-13-17)30(28,29)15-21(23,24)25/h1-10,12-13H,11,14-15H2
InChIKeyBIVBJEFMPNUNIR-UHFFFAOYSA-N
XLogP5.22
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.90
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzyl-4-chlorophenyl)-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide?
The IUPAC name of N-(3-benzyl-4-chlorophenyl)-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide (CID 23521690) is N-(3-benzyl-4-chlorophenyl)-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide.
What is the SMILES notation for N-(3-benzyl-4-chlorophenyl)-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide?
The canonical SMILES for N-(3-benzyl-4-chlorophenyl)-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide is O=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1ccc(Cl)c(Cc2ccccc2)c1.
What is the InChIKey of N-(3-benzyl-4-chlorophenyl)-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide?
The InChIKey is BIVBJEFMPNUNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O2S/c22-20-9-8-19(12-18(20)11-16-5-2-1-3-6-16)27(14-17-7-4-10-26-13-17)30(28,29)15-21(23,24)25/h1-10,12-13H,11,14-15H2.
What are the key properties of N-(3-benzyl-4-chlorophenyl)-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide?
N-(3-benzyl-4-chlorophenyl)-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide has a molecular weight of 454.90 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzyl-4-chlorophenyl)-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 23521690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).