4-[5-[2-[(dimethylamino)methyl]-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C23H22F3N5O2S — CID 118654646

About 4-[5-[2-[(dimethylamino)methyl]-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-[2-[(dimethylamino)methyl]-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 118654646) has the molecular formula C23H22F3N5O2S and a molecular weight of 489.52 g/mol. Its IUPAC name is 4-[5-[2-[(dimethylamino)methyl]-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[5-[2-[(dimethylamino)methyl]-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
• PubChem CID: 118654646
• Molecular Formula: C23H22F3N5O2S
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.14
• IUPAC Name: 4-[5-[2-[(dimethylamino)methyl]-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
• SMILES: CN(C)Cc1ccc(C2=CC=NC2)cc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C23H22F3N5O2S/c1-30(2)14-17-4-3-15(16-9-10-28-13-16)11-20(17)21-12-22(23(24,25)26)29-31(21)18-5-7-19(8-6-18)34(27,32)33/h3-12H,13-14H2,1-2H3,(H2,27,32,33)
• InChIKey: XUDNPDRJAYBKRM-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 93.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(dimethylamino)methyl]-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?

The IUPAC name of 4-[5-[2-[(dimethylamino)methyl]-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 118654646) is 4-[5-[2-[(dimethylamino)methyl]-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

What is the SMILES notation for 4-[5-[2-[(dimethylamino)methyl]-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?

The canonical SMILES for 4-[5-[2-[(dimethylamino)methyl]-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CN(C)Cc1ccc(C2=CC=NC2)cc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1.

What is the InChIKey of 4-[5-[2-[(dimethylamino)methyl]-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?

The InChIKey is XUDNPDRJAYBKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2S/c1-30(2)14-17-4-3-15(16-9-10-28-13-16)11-20(17)21-12-22(23(24,25)26)29-31(21)18-5-7-19(8-6-18)34(27,32)33/h3-12H,13-14H2,1-2H3,(H2,27,32,33).

What are the key properties of 4-[5-[2-[(dimethylamino)methyl]-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?

4-[5-[2-[(dimethylamino)methyl]-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 489.52 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[(dimethylamino)methyl]-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 118654646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).