N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methylsulfonylbenzamide

C20H14ClF3N2O3S — CID 58614722

IUPACN-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccc(C(F)(F)F)cn3)c2)cc1
InChIInChI=1S/C20H14ClF3N2O3S/c1-30(28,29)15-6-2-12(3-7-15)19(27)26-14-5-8-17(21)16(10-14)18-9-4-13(11-25-18)20(22,23)24/h2-11H,1H3,(H,26,27)
InChIKeyLOEFQHCAFWEDMZ-UHFFFAOYSA-N
MW454.86 g/mol
LogP5.08
Rot. Bonds4

About N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methylsulfonylbenzamide

N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methylsulfonylbenzamide (PubChem CID 58614722) has the molecular formula C20H14ClF3N2O3S and a molecular weight of 454.86 g/mol. Its IUPAC name is N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methylsulfonylbenzamide
PubChem CID58614722
Molecular FormulaC20H14ClF3N2O3S
Molecular Weight454.86 g/mol
Exact Mass454.04
IUPAC NameN-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccc(C(F)(F)F)cn3)c2)cc1
InChIInChI=1S/C20H14ClF3N2O3S/c1-30(28,29)15-6-2-12(3-7-15)19(27)26-14-5-8-17(21)16(10-14)18-9-4-13(11-25-18)20(22,23)24/h2-11H,1H3,(H,26,27)
InChIKeyLOEFQHCAFWEDMZ-UHFFFAOYSA-N
XLogP5.08
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.86
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methylsulfonylbenzamide (CID 58614722) is N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccc(C(F)(F)F)cn3)c2)cc1.
What is the InChIKey of N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methylsulfonylbenzamide?
The InChIKey is LOEFQHCAFWEDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O3S/c1-30(28,29)15-6-2-12(3-7-15)19(27)26-14-5-8-17(21)16(10-14)18-9-4-13(11-25-18)20(22,23)24/h2-11H,1H3,(H,26,27).
What are the key properties of N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methylsulfonylbenzamide?
N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methylsulfonylbenzamide has a molecular weight of 454.86 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 58614722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).