4-[[4-[3-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid

C25H28F3N5O5S — CID 117074089

IUPAC4-[[4-[3-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESNS(=O)(=O)c1ccc(Nc2nccc(-c3cccc(OCCN4CCCCC4)c3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O3S.C2HF3O2/c24-32(29,30)21-9-7-19(8-10-21)26-23-25-12-11-22(27-23)18-5-4-6-20(17-18)31-16-15-28-13-2-1-3-14-28;3-2(4,5)1(6)7/h4-12,17H,1-3,13-16H2,(H2,24,29,30)(H,25,26,27);(H,6,7)
InChIKeyVGUWKVQLMJBPQF-UHFFFAOYSA-N
MW567.59 g/mol
LogP4.03
Rot. Bonds8

About 4-[[4-[3-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid

4-[[4-[3-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 117074089) has the molecular formula C25H28F3N5O5S and a molecular weight of 567.59 g/mol. Its IUPAC name is 4-[[4-[3-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-[3-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID117074089
Molecular FormulaC25H28F3N5O5S
Molecular Weight567.59 g/mol
Exact Mass567.18
IUPAC Name4-[[4-[3-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESNS(=O)(=O)c1ccc(Nc2nccc(-c3cccc(OCCN4CCCCC4)c3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O3S.C2HF3O2/c24-32(29,30)21-9-7-19(8-10-21)26-23-25-12-11-22(27-23)18-5-4-6-20(17-18)31-16-15-28-13-2-1-3-14-28;3-2(4,5)1(6)7/h4-12,17H,1-3,13-16H2,(H2,24,29,30)(H,25,26,27);(H,6,7)
InChIKeyVGUWKVQLMJBPQF-UHFFFAOYSA-N
XLogP4.03
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.59
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-[3-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 117074089) is 4-[[4-[3-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-[3-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-[3-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid is NS(=O)(=O)c1ccc(Nc2nccc(-c3cccc(OCCN4CCCCC4)c3)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[4-[3-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is VGUWKVQLMJBPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S.C2HF3O2/c24-32(29,30)21-9-7-19(8-10-21)26-23-25-12-11-22(27-23)18-5-4-6-20(17-18)31-16-15-28-13-2-1-3-14-28;3-2(4,5)1(6)7/h4-12,17H,1-3,13-16H2,(H2,24,29,30)(H,25,26,27);(H,6,7).
What are the key properties of 4-[[4-[3-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?
4-[[4-[3-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 567.59 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).