[3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-phenylmethanone

C26H21F6NO4S — CID 118217558

IUPAC[3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C26H21F6NO4S/c27-25(28,29)24(35,26(30,31)32)20-13-11-19(12-14-20)23(38(36,37)21-9-5-2-6-10-21)15-16-33(17-23)22(34)18-7-3-1-4-8-18/h1-14,35H,15-17H2
InChIKeyHUXJUHSBZUIEER-UHFFFAOYSA-N
MW557.51 g/mol
LogP5.21
Rot. Bonds5

About [3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-phenylmethanone

[3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 118217558) has the molecular formula C26H21F6NO4S and a molecular weight of 557.51 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-phenylmethanone
PubChem CID118217558
Molecular FormulaC26H21F6NO4S
Molecular Weight557.51 g/mol
Exact Mass557.11
IUPAC Name[3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C26H21F6NO4S/c27-25(28,29)24(35,26(30,31)32)20-13-11-19(12-14-20)23(38(36,37)21-9-5-2-6-10-21)15-16-33(17-23)22(34)18-7-3-1-4-8-18/h1-14,35H,15-17H2
InChIKeyHUXJUHSBZUIEER-UHFFFAOYSA-N
XLogP5.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.51
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-phenylmethanone (CID 118217558) is [3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is HUXJUHSBZUIEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6NO4S/c27-25(28,29)24(35,26(30,31)32)20-13-11-19(12-14-20)23(38(36,37)21-9-5-2-6-10-21)15-16-33(17-23)22(34)18-7-3-1-4-8-18/h1-14,35H,15-17H2.
What are the key properties of [3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-phenylmethanone?
[3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 557.51 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 118217558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).