3-[4-[[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid

C24H22F3N3O6S2 — CID 24955650

IUPAC3-[4-[[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(-c4cccnc4)cc3C(F)(F)F)CC2)c1
InChIInChI=1S/C24H22F3N3O6S2/c25-24(26,27)21-14-16(18-4-2-10-28-15-18)6-7-22(21)37(33,34)29-19-8-11-30(12-9-19)38(35,36)20-5-1-3-17(13-20)23(31)32/h1-7,10,13-15,19,29H,8-9,11-12H2,(H,31,32)
InChIKeyWGXINHSQUIPSDW-UHFFFAOYSA-N
MW569.58 g/mol
LogP3.60
Rot. Bonds7

About 3-[4-[[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid

3-[4-[[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 24955650) has the molecular formula C24H22F3N3O6S2 and a molecular weight of 569.58 g/mol. Its IUPAC name is 3-[4-[[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[4-[[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID24955650
Molecular FormulaC24H22F3N3O6S2
Molecular Weight569.58 g/mol
Exact Mass569.09
IUPAC Name3-[4-[[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(-c4cccnc4)cc3C(F)(F)F)CC2)c1
InChIInChI=1S/C24H22F3N3O6S2/c25-24(26,27)21-14-16(18-4-2-10-28-15-18)6-7-22(21)37(33,34)29-19-8-11-30(12-9-19)38(35,36)20-5-1-3-17(13-20)23(31)32/h1-7,10,13-15,19,29H,8-9,11-12H2,(H,31,32)
InChIKeyWGXINHSQUIPSDW-UHFFFAOYSA-N
XLogP3.60
TPSA133.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.58
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[4-[[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid (CID 24955650) is 3-[4-[[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[4-[[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[4-[[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(-c4cccnc4)cc3C(F)(F)F)CC2)c1.
What is the InChIKey of 3-[4-[[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is WGXINHSQUIPSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O6S2/c25-24(26,27)21-14-16(18-4-2-10-28-15-18)6-7-22(21)37(33,34)29-19-8-11-30(12-9-19)38(35,36)20-5-1-3-17(13-20)23(31)32/h1-7,10,13-15,19,29H,8-9,11-12H2,(H,31,32).
What are the key properties of 3-[4-[[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid?
3-[4-[[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 569.58 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 24955650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).