4-[(3S,4R)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile

C20H17ClFN3O5S — CID 139300778

IUPAC4-[(3S,4R)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESC[C@H](O)[C@]1(O)CN(S(=O)(=O)c2ccc(Cl)cc2C#N)C[C@@H]1Oc1ccc(C#N)c(F)c1
InChIInChI=1S/C20H17ClFN3O5S/c1-12(26)20(27)11-25(31(28,29)18-5-3-15(21)6-14(18)9-24)10-19(20)30-16-4-2-13(8-23)17(22)7-16/h2-7,12,19,26-27H,10-11H2,1H3/t12-,19-,20+/m0/s1
InChIKeyMTOSZFBIYRBZHX-OCCQLPPTSA-N
MW465.89 g/mol
LogP1.79
Rot. Bonds5

About 4-[(3S,4R)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile

4-[(3S,4R)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (PubChem CID 139300778) has the molecular formula C20H17ClFN3O5S and a molecular weight of 465.89 g/mol. Its IUPAC name is 4-[(3S,4R)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3S,4R)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
PubChem CID139300778
Molecular FormulaC20H17ClFN3O5S
Molecular Weight465.89 g/mol
Exact Mass465.06
IUPAC Name4-[(3S,4R)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESC[C@H](O)[C@]1(O)CN(S(=O)(=O)c2ccc(Cl)cc2C#N)C[C@@H]1Oc1ccc(C#N)c(F)c1
InChIInChI=1S/C20H17ClFN3O5S/c1-12(26)20(27)11-25(31(28,29)18-5-3-15(21)6-14(18)9-24)10-19(20)30-16-4-2-13(8-23)17(22)7-16/h2-7,12,19,26-27H,10-11H2,1H3/t12-,19-,20+/m0/s1
InChIKeyMTOSZFBIYRBZHX-OCCQLPPTSA-N
XLogP1.79
TPSA134.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3S,4S)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367599
4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride
CID 175688867
4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 139300620
5-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 139300717
4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxypropyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367668
4-[(3S,4R)-1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367832
4-[(4S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(3-methylbutyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134378726
5-chloro-2-[(3R,4S)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 139300865
5-chloro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134378609
2-fluoro-4-[(4R)-4-hydroxy-4-(hydroxymethyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxybenzonitrile
CID 134378319
4-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 139300740
4-[[(2S,3S,7R)-5-[(5-chloro-2-pyridinyl)sulfonyl]-2-methyl-5-azaspiro[2.4]heptan-7-yl]oxy]-2-fluorobenzonitrile
CID 139325332

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The IUPAC name of 4-[(3S,4R)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (CID 139300778) is 4-[(3S,4R)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(3S,4R)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The canonical SMILES for 4-[(3S,4R)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is C[C@H](O)[C@]1(O)CN(S(=O)(=O)c2ccc(Cl)cc2C#N)C[C@@H]1Oc1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[(3S,4R)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The InChIKey is MTOSZFBIYRBZHX-OCCQLPPTSA-N. The full InChI is InChI=1S/C20H17ClFN3O5S/c1-12(26)20(27)11-25(31(28,29)18-5-3-15(21)6-14(18)9-24)10-19(20)30-16-4-2-13(8-23)17(22)7-16/h2-7,12,19,26-27H,10-11H2,1H3/t12-,19-,20+/m0/s1.
What are the key properties of 4-[(3S,4R)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
4-[(3S,4R)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile has a molecular weight of 465.89 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is sourced from PubChem (CID 139300778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).