1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(3H-inden-5-yl)phenyl]propan-1-one

C28H26FNO3S — CID 149476292

IUPAC1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(3H-inden-5-yl)phenyl]propan-1-one
SMILESO=C(CCc1cccc(-c2ccc3c(c2)CC=C3)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H26FNO3S/c29-25-12-14-26(15-13-25)34(32,33)30-17-3-8-27(30)28(31)16-9-20-4-1-6-22(18-20)24-11-10-21-5-2-7-23(21)19-24/h1-2,4-6,10-15,18-19,27H,3,7-9,16-17H2/t27-/m0/s1
InChIKeyZCIXUOYBUBMDMI-MHZLTWQESA-N
MW475.59 g/mol
LogP5.42
Rot. Bonds7

About 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(3H-inden-5-yl)phenyl]propan-1-one

1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(3H-inden-5-yl)phenyl]propan-1-one (PubChem CID 149476292) has the molecular formula C28H26FNO3S and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(3H-inden-5-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(3H-inden-5-yl)phenyl]propan-1-one
PubChem CID149476292
Molecular FormulaC28H26FNO3S
Molecular Weight475.59 g/mol
Exact Mass475.16
IUPAC Name1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(3H-inden-5-yl)phenyl]propan-1-one
SMILESO=C(CCc1cccc(-c2ccc3c(c2)CC=C3)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H26FNO3S/c29-25-12-14-26(15-13-25)34(32,33)30-17-3-8-27(30)28(31)16-9-20-4-1-6-22(18-20)24-11-10-21-5-2-7-23(21)19-24/h1-2,4-6,10-15,18-19,27H,3,7-9,16-17H2/t27-/m0/s1
InChIKeyZCIXUOYBUBMDMI-MHZLTWQESA-N
XLogP5.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 147423774
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(2-methylphenyl)phenyl]propan-1-one
CID 147702160
3-[3-(4-chlorophenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 147968381
3-[3-(4-bromophenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 148623599
(3S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one
CID 149024850
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-methylphenyl)phenyl]propan-1-one
CID 149461341
1-[(2S)-1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 149559286
4-[3-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]phenyl]benzenesulfonamide
CID 157256028
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 157340212
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 157390514
3-[3-(4-acetylphenyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 157479303
1-[(2S)-4,4-difluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 157729024

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(3H-inden-5-yl)phenyl]propan-1-one?
The IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(3H-inden-5-yl)phenyl]propan-1-one (CID 149476292) is 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(3H-inden-5-yl)phenyl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(3H-inden-5-yl)phenyl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(3H-inden-5-yl)phenyl]propan-1-one is O=C(CCc1cccc(-c2ccc3c(c2)CC=C3)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(3H-inden-5-yl)phenyl]propan-1-one?
The InChIKey is ZCIXUOYBUBMDMI-MHZLTWQESA-N. The full InChI is InChI=1S/C28H26FNO3S/c29-25-12-14-26(15-13-25)34(32,33)30-17-3-8-27(30)28(31)16-9-20-4-1-6-22(18-20)24-11-10-21-5-2-7-23(21)19-24/h1-2,4-6,10-15,18-19,27H,3,7-9,16-17H2/t27-/m0/s1.
What are the key properties of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(3H-inden-5-yl)phenyl]propan-1-one?
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(3H-inden-5-yl)phenyl]propan-1-one has a molecular weight of 475.59 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(3H-inden-5-yl)phenyl]propan-1-one is sourced from PubChem (CID 149476292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).