3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile

C23H27ClN2O4S — CID 172620340

About 3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile

3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile (PubChem CID 172620340) has the molecular formula C23H27ClN2O4S and a molecular weight of 463.00 g/mol. Its IUPAC name is 3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile
• PubChem CID: 172620340
• Molecular Formula: C23H27ClN2O4S
• Molecular Weight: 463.00 g/mol
• Exact Mass: 462.14
• IUPAC Name: 3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile
• SMILES: C[C@@H]1CN(C[C@@H](CO)c2cc(Cl)cc(C#N)c2)C[C@H]1COc1ccc(S(C)(=O)=O)cc1
• InChI: InChI=1S/C23H27ClN2O4S/c1-16-11-26(12-19(14-27)18-7-17(10-25)8-21(24)9-18)13-20(16)15-30-22-3-5-23(6-4-22)31(2,28)29/h3-9,16,19-20,27H,11-15H2,1-2H3/t16-,19+,20+/m1/s1
• InChIKey: RKVFQMCJRPFTKW-UXPWSPDFSA-N
• XLogP: 3.34
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.00
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile?

The IUPAC name of 3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile (CID 172620340) is 3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile.

What is the SMILES notation for 3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile?

The canonical SMILES for 3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile is C[C@@H]1CN(C[C@@H](CO)c2cc(Cl)cc(C#N)c2)C[C@H]1COc1ccc(S(C)(=O)=O)cc1.

What is the InChIKey of 3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile?

The InChIKey is RKVFQMCJRPFTKW-UXPWSPDFSA-N. The full InChI is InChI=1S/C23H27ClN2O4S/c1-16-11-26(12-19(14-27)18-7-17(10-25)8-21(24)9-18)13-20(16)15-30-22-3-5-23(6-4-22)31(2,28)29/h3-9,16,19-20,27H,11-15H2,1-2H3/t16-,19+,20+/m1/s1.

What are the key properties of 3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile?

3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile has a molecular weight of 463.00 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile is sourced from PubChem (CID 172620340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).