3-(benzenesulfonylmethyl)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide

C24H18F3N3O3S — CID 55775264

IUPAC3-(benzenesulfonylmethyl)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(-n2cccn2)cc1C(F)(F)F)c1cccc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C24H18F3N3O3S/c25-24(26,27)21-15-19(30-13-5-12-28-30)10-11-22(21)29-23(31)18-7-4-6-17(14-18)16-34(32,33)20-8-2-1-3-9-20/h1-15H,16H2,(H,29,31)
InChIKeyZCDOURSTPVVDPR-UHFFFAOYSA-N
MW485.49 g/mol
LogP5.12
Rot. Bonds6

About 3-(benzenesulfonylmethyl)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide

3-(benzenesulfonylmethyl)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide (PubChem CID 55775264) has the molecular formula C24H18F3N3O3S and a molecular weight of 485.49 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide
PubChem CID55775264
Molecular FormulaC24H18F3N3O3S
Molecular Weight485.49 g/mol
Exact Mass485.10
IUPAC Name3-(benzenesulfonylmethyl)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(-n2cccn2)cc1C(F)(F)F)c1cccc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C24H18F3N3O3S/c25-24(26,27)21-15-19(30-13-5-12-28-30)10-11-22(21)29-23(31)18-7-4-6-17(14-18)16-34(32,33)20-8-2-1-3-9-20/h1-15H,16H2,(H,29,31)
InChIKeyZCDOURSTPVVDPR-UHFFFAOYSA-N
XLogP5.12
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.49
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(benzenesulfonylmethyl)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide (CID 55775264) is 3-(benzenesulfonylmethyl)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(benzenesulfonylmethyl)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccc(-n2cccn2)cc1C(F)(F)F)c1cccc(CS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ZCDOURSTPVVDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O3S/c25-24(26,27)21-15-19(30-13-5-12-28-30)10-11-22(21)29-23(31)18-7-4-6-17(14-18)16-34(32,33)20-8-2-1-3-9-20/h1-15H,16H2,(H,29,31).
What are the key properties of 3-(benzenesulfonylmethyl)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide?
3-(benzenesulfonylmethyl)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 485.49 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 55775264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).