4-[3,3-diethyl-5-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide

C21H21F3N2O2S — CID 19936927

About 4-[3,3-diethyl-5-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide

4-[3,3-diethyl-5-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide (PubChem CID 19936927) has the molecular formula C21H21F3N2O2S and a molecular weight of 422.47 g/mol. Its IUPAC name is 4-[3,3-diethyl-5-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3,3-diethyl-5-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide
• PubChem CID: 19936927
• Molecular Formula: C21H21F3N2O2S
• Molecular Weight: 422.47 g/mol
• Exact Mass: 422.13
• IUPAC Name: 4-[3,3-diethyl-5-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide
• SMILES: CCC1(CC)C=C(c2ccc(S(N)(=O)=O)cc2)C(c2ccc(C(F)(F)F)cn2)=C1
• InChI: InChI=1S/C21H21F3N2O2S/c1-3-20(4-2)11-17(14-5-8-16(9-6-14)29(25,27)28)18(12-20)19-10-7-15(13-26-19)21(22,23)24/h5-13H,3-4H2,1-2H3,(H2,25,27,28)
• InChIKey: NCGJGRQLOUFPFA-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 73.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.47
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-diethyl-5-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide?

The IUPAC name of 4-[3,3-diethyl-5-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide (CID 19936927) is 4-[3,3-diethyl-5-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide.

What is the SMILES notation for 4-[3,3-diethyl-5-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide?

The canonical SMILES for 4-[3,3-diethyl-5-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide is CCC1(CC)C=C(c2ccc(S(N)(=O)=O)cc2)C(c2ccc(C(F)(F)F)cn2)=C1.

What is the InChIKey of 4-[3,3-diethyl-5-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide?

The InChIKey is NCGJGRQLOUFPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2S/c1-3-20(4-2)11-17(14-5-8-16(9-6-14)29(25,27)28)18(12-20)19-10-7-15(13-26-19)21(22,23)24/h5-13H,3-4H2,1-2H3,(H2,25,27,28).

What are the key properties of 4-[3,3-diethyl-5-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide?

4-[3,3-diethyl-5-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide has a molecular weight of 422.47 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,3-diethyl-5-[5-(trifluoromethyl)-2-pyridinyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide is sourced from PubChem (CID 19936927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).