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

IUPAC3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile
SMILESC[C@@H]1CN(C[C@@H](CO)c2cc(Cl)cc(C#N)c2)C[C@H]1COc1ccc(S(C)(=O)=O)cc1
InChIInChI=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
InChIKeyRKVFQMCJRPFTKW-UXPWSPDFSA-N
MW463.00 g/mol
LogP3.34
Rot. Bonds8

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 Name3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile
PubChem CID172620340
Molecular FormulaC23H27ClN2O4S
Molecular Weight463.00 g/mol
Exact Mass462.14
IUPAC Name3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile
SMILESC[C@@H]1CN(C[C@@H](CO)c2cc(Cl)cc(C#N)c2)C[C@H]1COc1ccc(S(C)(=O)=O)cc1
InChIInChI=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
InChIKeyRKVFQMCJRPFTKW-UXPWSPDFSA-N
XLogP3.34
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).