5-[2-(2-hydroxyethylamino)phenyl]sulfonyl-N-piperidin-4-yl-2-(trifluoromethyl)benzenesulfonamide

C20H24F3N3O5S2 — CID 57430563

IUPAC5-[2-(2-hydroxyethylamino)phenyl]sulfonyl-N-piperidin-4-yl-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC1CCNCC1)c1cc(S(=O)(=O)c2ccccc2NCCO)ccc1C(F)(F)F
InChIInChI=1S/C20H24F3N3O5S2/c21-20(22,23)16-6-5-15(13-19(16)33(30,31)26-14-7-9-24-10-8-14)32(28,29)18-4-2-1-3-17(18)25-11-12-27/h1-6,13-14,24-27H,7-12H2
InChIKeyYIOMKZWLWUQUQK-UHFFFAOYSA-N
MW507.56 g/mol
LogP1.97
Rot. Bonds8

About 5-[2-(2-hydroxyethylamino)phenyl]sulfonyl-N-piperidin-4-yl-2-(trifluoromethyl)benzenesulfonamide

5-[2-(2-hydroxyethylamino)phenyl]sulfonyl-N-piperidin-4-yl-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 57430563) has the molecular formula C20H24F3N3O5S2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 5-[2-(2-hydroxyethylamino)phenyl]sulfonyl-N-piperidin-4-yl-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[2-(2-hydroxyethylamino)phenyl]sulfonyl-N-piperidin-4-yl-2-(trifluoromethyl)benzenesulfonamide
PubChem CID57430563
Molecular FormulaC20H24F3N3O5S2
Molecular Weight507.56 g/mol
Exact Mass507.11
IUPAC Name5-[2-(2-hydroxyethylamino)phenyl]sulfonyl-N-piperidin-4-yl-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC1CCNCC1)c1cc(S(=O)(=O)c2ccccc2NCCO)ccc1C(F)(F)F
InChIInChI=1S/C20H24F3N3O5S2/c21-20(22,23)16-6-5-15(13-19(16)33(30,31)26-14-7-9-24-10-8-14)32(28,29)18-4-2-1-3-17(18)25-11-12-27/h1-6,13-14,24-27H,7-12H2
InChIKeyYIOMKZWLWUQUQK-UHFFFAOYSA-N
XLogP1.97
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-hydroxyethylamino)phenyl]sulfonyl-N-piperidin-4-yl-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-[2-(2-hydroxyethylamino)phenyl]sulfonyl-N-piperidin-4-yl-2-(trifluoromethyl)benzenesulfonamide (CID 57430563) is 5-[2-(2-hydroxyethylamino)phenyl]sulfonyl-N-piperidin-4-yl-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-[2-(2-hydroxyethylamino)phenyl]sulfonyl-N-piperidin-4-yl-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-[2-(2-hydroxyethylamino)phenyl]sulfonyl-N-piperidin-4-yl-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NC1CCNCC1)c1cc(S(=O)(=O)c2ccccc2NCCO)ccc1C(F)(F)F.
What is the InChIKey of 5-[2-(2-hydroxyethylamino)phenyl]sulfonyl-N-piperidin-4-yl-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YIOMKZWLWUQUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O5S2/c21-20(22,23)16-6-5-15(13-19(16)33(30,31)26-14-7-9-24-10-8-14)32(28,29)18-4-2-1-3-17(18)25-11-12-27/h1-6,13-14,24-27H,7-12H2.
What are the key properties of 5-[2-(2-hydroxyethylamino)phenyl]sulfonyl-N-piperidin-4-yl-2-(trifluoromethyl)benzenesulfonamide?
5-[2-(2-hydroxyethylamino)phenyl]sulfonyl-N-piperidin-4-yl-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 507.56 g/mol, XLogP of 1.97, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-hydroxyethylamino)phenyl]sulfonyl-N-piperidin-4-yl-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57430563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).