1-[4-[1-[(3S,4S)-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone

C22H25NO4S — CID 134940669

IUPAC1-[4-[1-[(3S,4S)-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone
SMILESC=C(c1ccc(C(C)=O)cc1)[C@@]1(C)CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1O
InChIInChI=1S/C22H25NO4S/c1-15-5-11-20(12-6-15)28(26,27)23-13-21(25)22(4,14-23)16(2)18-7-9-19(10-8-18)17(3)24/h5-12,21,25H,2,13-14H2,1,3-4H3/t21-,22-/m1/s1
InChIKeyVRMCKQFHIZDITJ-FGZHOGPDSA-N
MW399.51 g/mol
LogP3.28
Rot. Bonds5

About 1-[4-[1-[(3S,4S)-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone

1-[4-[1-[(3S,4S)-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone (PubChem CID 134940669) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-[4-[1-[(3S,4S)-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[(3S,4S)-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone
PubChem CID134940669
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name1-[4-[1-[(3S,4S)-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone
SMILESC=C(c1ccc(C(C)=O)cc1)[C@@]1(C)CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1O
InChIInChI=1S/C22H25NO4S/c1-15-5-11-20(12-6-15)28(26,27)23-13-21(25)22(4,14-23)16(2)18-7-9-19(10-8-18)17(3)24/h5-12,21,25H,2,13-14H2,1,3-4H3/t21-,22-/m1/s1
InChIKeyVRMCKQFHIZDITJ-FGZHOGPDSA-N
XLogP3.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(3S,4S)-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[1-[(3S,4S)-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone (CID 134940669) is 1-[4-[1-[(3S,4S)-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[1-[(3S,4S)-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[1-[(3S,4S)-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone is C=C(c1ccc(C(C)=O)cc1)[C@@]1(C)CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1O.
What is the InChIKey of 1-[4-[1-[(3S,4S)-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone?
The InChIKey is VRMCKQFHIZDITJ-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-15-5-11-20(12-6-15)28(26,27)23-13-21(25)22(4,14-23)16(2)18-7-9-19(10-8-18)17(3)24/h5-12,21,25H,2,13-14H2,1,3-4H3/t21-,22-/m1/s1.
What are the key properties of 1-[4-[1-[(3S,4S)-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone?
1-[4-[1-[(3S,4S)-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone has a molecular weight of 399.51 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(3S,4S)-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone is sourced from PubChem (CID 134940669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).