1-fluoro-4-methoxy-2-[(2S)-1-[(3S)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene

C22H27FO3S — CID 158069261

IUPAC1-fluoro-4-methoxy-2-[(2S)-1-[(3S)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene
SMILESCOc1ccc(F)c([C@@H](C)CC2CC[C@H](c3ccc(S(C)(=O)=O)cc3)C2)c1
InChIInChI=1S/C22H27FO3S/c1-15(21-14-19(26-2)8-11-22(21)23)12-16-4-5-18(13-16)17-6-9-20(10-7-17)27(3,24)25/h6-11,14-16,18H,4-5,12-13H2,1-3H3/t15-,16?,18-/m0/s1
InChIKeyFLPVNKPUQPQLTD-SPQDMEGHSA-N
MW390.52 g/mol
LogP5.32
Rot. Bonds6

About 1-fluoro-4-methoxy-2-[(2S)-1-[(3S)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene

1-fluoro-4-methoxy-2-[(2S)-1-[(3S)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene (PubChem CID 158069261) has the molecular formula C22H27FO3S and a molecular weight of 390.52 g/mol. Its IUPAC name is 1-fluoro-4-methoxy-2-[(2S)-1-[(3S)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene.

Molecular Properties

Compound Name1-fluoro-4-methoxy-2-[(2S)-1-[(3S)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene
PubChem CID158069261
Molecular FormulaC22H27FO3S
Molecular Weight390.52 g/mol
Exact Mass390.17
IUPAC Name1-fluoro-4-methoxy-2-[(2S)-1-[(3S)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene
SMILESCOc1ccc(F)c([C@@H](C)CC2CC[C@H](c3ccc(S(C)(=O)=O)cc3)C2)c1
InChIInChI=1S/C22H27FO3S/c1-15(21-14-19(26-2)8-11-22(21)23)12-16-4-5-18(13-16)17-6-9-20(10-7-17)27(3,24)25/h6-11,14-16,18H,4-5,12-13H2,1-3H3/t15-,16?,18-/m0/s1
InChIKeyFLPVNKPUQPQLTD-SPQDMEGHSA-N
XLogP5.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-methoxy-2-[(2S)-1-[(3S)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene?
The IUPAC name of 1-fluoro-4-methoxy-2-[(2S)-1-[(3S)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene (CID 158069261) is 1-fluoro-4-methoxy-2-[(2S)-1-[(3S)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene.
What is the SMILES notation for 1-fluoro-4-methoxy-2-[(2S)-1-[(3S)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene?
The canonical SMILES for 1-fluoro-4-methoxy-2-[(2S)-1-[(3S)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene is COc1ccc(F)c([C@@H](C)CC2CC[C@H](c3ccc(S(C)(=O)=O)cc3)C2)c1.
What is the InChIKey of 1-fluoro-4-methoxy-2-[(2S)-1-[(3S)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene?
The InChIKey is FLPVNKPUQPQLTD-SPQDMEGHSA-N. The full InChI is InChI=1S/C22H27FO3S/c1-15(21-14-19(26-2)8-11-22(21)23)12-16-4-5-18(13-16)17-6-9-20(10-7-17)27(3,24)25/h6-11,14-16,18H,4-5,12-13H2,1-3H3/t15-,16?,18-/m0/s1.
What are the key properties of 1-fluoro-4-methoxy-2-[(2S)-1-[(3S)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene?
1-fluoro-4-methoxy-2-[(2S)-1-[(3S)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene has a molecular weight of 390.52 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-methoxy-2-[(2S)-1-[(3S)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene is sourced from PubChem (CID 158069261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).