3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-(pyridin-3-ylmethyl)benzamide;2,2,2-trifluoroacetic acid

C27H30F3N5O5S — CID 146059279

About 3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-(pyridin-3-ylmethyl)benzamide;2,2,2-trifluoroacetic acid

3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-(pyridin-3-ylmethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059279) has the molecular formula C27H30F3N5O5S and a molecular weight of 593.63 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-(pyridin-3-ylmethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-(pyridin-3-ylmethyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146059279
• Molecular Formula: C27H30F3N5O5S
• Molecular Weight: 593.63 g/mol
• Exact Mass: 593.19
• IUPAC Name: 3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-(pyridin-3-ylmethyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: CCc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3cccnc3)ccc2N2CCNCC2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H29N5O3S.C2HF3O2/c1-2-19-5-8-22(9-6-19)34(32,33)29-23-16-21(7-10-24(23)30-14-12-26-13-15-30)25(31)28-18-20-4-3-11-27-17-20;3-2(4,5)1(6)7/h3-11,16-17,26,29H,2,12-15,18H2,1H3,(H,28,31);(H,6,7)
• InChIKey: IEGUOUQSSFJJGV-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 140.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.63
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-(pyridin-3-ylmethyl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-(pyridin-3-ylmethyl)benzamide;2,2,2-trifluoroacetic acid (CID 146059279) is 3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-(pyridin-3-ylmethyl)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-(pyridin-3-ylmethyl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-(pyridin-3-ylmethyl)benzamide;2,2,2-trifluoroacetic acid is CCc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3cccnc3)ccc2N2CCNCC2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-(pyridin-3-ylmethyl)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is IEGUOUQSSFJJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S.C2HF3O2/c1-2-19-5-8-22(9-6-19)34(32,33)29-23-16-21(7-10-24(23)30-14-12-26-13-15-30)25(31)28-18-20-4-3-11-27-17-20;3-2(4,5)1(6)7/h3-11,16-17,26,29H,2,12-15,18H2,1H3,(H,28,31);(H,6,7).

What are the key properties of 3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-(pyridin-3-ylmethyl)benzamide;2,2,2-trifluoroacetic acid?

3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-(pyridin-3-ylmethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 593.63 g/mol, XLogP of 3.42, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-(pyridin-3-ylmethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).